data_J7U # _chem_comp.id J7U _chem_comp.name chromium-5,10,15,20-tetraphenylporphyrin _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C44 H28 Cr N4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2021-04-21 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 664.716 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J7U _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 7EMP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal J7U CBV C1 C 0 1 Y N N N N N 12.118 32.369 9.962 -2.263 -5.420 -0.949 CBV J7U 1 J7U CBU C2 C 0 1 Y N N N N N 12.842 32.298 11.145 -2.511 -6.611 -1.609 CBU J7U 2 J7U CBT C3 C 0 1 Y N N N N N 13.993 31.547 11.209 -1.737 -6.983 -2.681 CBT J7U 3 J7U CBS C4 C 0 1 Y N N N N N 14.413 30.888 10.077 -0.724 -6.159 -3.106 CBS J7U 4 J7U CBR C5 C 0 1 Y N N N N N 13.718 30.991 8.888 -0.469 -4.967 -2.447 CBR J7U 5 J7U CBQ C6 C 0 1 Y N N N N N 12.547 31.720 8.822 -1.286 -4.536 -1.402 CBQ J7U 6 J7U CAD C7 C 0 1 N N N N N N 11.762 31.793 7.539 -0.987 -3.260 -0.646 CAD J7U 7 J7U CAW C8 C 0 1 N N N N N N 12.346 32.472 6.510 0.377 -3.042 -0.298 CAW J7U 8 J7U CAV C9 C 0 1 N N N N N N 13.559 33.113 6.509 1.228 -4.026 0.169 CAV J7U 9 J7U CAU C10 C 0 1 N N N N N N 13.756 33.667 5.280 2.404 -3.467 0.461 CAU J7U 10 J7U NAX N1 N -1 1 N N N N N N 11.794 32.685 5.288 1.015 -1.833 -0.178 NAX J7U 11 J7U CAT C11 C 0 1 N N N N N N 12.651 33.396 4.517 2.307 -2.098 0.230 CAT J7U 12 J7U CAC C12 C 0 1 N N N N N N 12.411 33.808 3.223 3.306 -1.079 0.400 CAC J7U 13 J7U CBK C13 C 0 1 Y N N N N N 13.549 34.494 2.552 4.694 -1.443 0.880 CBK J7U 14 J7U CBP C14 C 0 1 Y N N N N N 14.773 33.859 2.420 5.224 -0.856 2.029 CBP J7U 15 J7U CBO C15 C 0 1 Y N N N N N 15.824 34.499 1.779 6.479 -1.208 2.497 CBO J7U 16 J7U CBN C16 C 0 1 Y N N N N N 15.674 35.758 1.235 7.201 -2.193 1.869 CBN J7U 17 J7U CBM C17 C 0 1 Y N N N N N 14.452 36.387 1.362 6.679 -2.821 0.765 CBM J7U 18 J7U CBL C18 C 0 1 Y N N N N N 13.414 35.769 2.045 5.423 -2.476 0.294 CBL J7U 19 J7U CR CR1 CR ? 0 N N N N N N 9.895 32.110 4.698 0.029 -0.030 0.022 CR J7U 20 J7U NAI N2 N 0 1 N N N N N N 9.617 31.172 6.552 -1.812 -1.026 0.032 NAI J7U 21 J7U CAH C19 C 0 1 N N N N N N 8.508 30.485 6.928 -3.035 -0.405 0.103 CAH J7U 22 J7U CAG C20 C 0 1 N N N N N N 8.739 30.038 8.201 -3.969 -1.235 -0.501 CAG J7U 23 J7U CAF C21 C 0 1 N N N N N N 9.976 30.442 8.594 -3.370 -2.380 -0.831 CAF J7U 24 J7U CAE C22 C 0 1 N N N N N N 10.513 31.191 7.576 -2.026 -2.287 -0.487 CAE J7U 25 J7U NAS N3 N 0 1 N N N N N N 10.129 33.020 2.853 1.844 0.941 0.186 NAS J7U 26 J7U CAR C23 C 0 1 N N N N N N 11.268 33.658 2.465 3.073 0.317 0.167 CAR J7U 27 J7U CAQ C24 C 0 1 N N N N N N 11.044 34.147 1.204 4.038 1.279 -0.090 CAQ J7U 28 J7U CAP C25 C 0 1 N N N N N N 9.802 33.770 0.834 3.434 2.457 -0.242 CAP J7U 29 J7U CAO C26 C 0 1 N N N N N N 9.236 33.032 1.851 2.069 2.285 -0.049 CAO J7U 30 J7U CAB C27 C 0 1 N N N N N N 7.982 32.457 1.874 1.027 3.270 -0.112 CAB J7U 31 J7U CBE C28 C 0 1 Y N N N N N 7.236 32.545 0.576 1.338 4.731 -0.344 CBE J7U 32 J7U CBJ C29 C 0 1 Y N N N N N 5.972 33.116 0.480 0.696 5.430 -1.365 CBJ J7U 33 J7U CBI C30 C 0 1 Y N N N N N 5.296 33.215 -0.730 0.989 6.760 -1.615 CBI J7U 34 J7U CBH C31 C 0 1 Y N N N N N 5.896 32.723 -1.873 1.962 7.403 -0.890 CBH J7U 35 J7U CBG C32 C 0 1 Y N N N N N 7.147 32.149 -1.797 2.640 6.723 0.093 CBG J7U 36 J7U CBF C33 C 0 1 Y N N N N N 7.794 32.069 -0.580 2.355 5.391 0.345 CBF J7U 37 J7U NAN N4 N -1 1 Y N N N N N 7.986 31.491 4.127 -0.971 1.800 0.116 NAN J7U 38 J7U CAM C34 C 0 1 Y N N N N N 7.421 31.727 2.898 -0.333 3.011 0.256 CAM J7U 39 J7U CAL C35 C 0 1 Y N N N N N 6.198 31.081 2.877 -1.246 3.919 0.776 CAL J7U 40 J7U CAK C36 C 0 1 Y N N N N N 6.038 30.508 4.081 -2.407 3.293 0.966 CAK J7U 41 J7U CAJ C37 C 0 1 Y N N N N N 7.142 30.742 4.866 -2.273 1.976 0.541 CAJ J7U 42 J7U CAA C38 C 0 1 N N N N N N 7.378 30.271 6.154 -3.264 0.937 0.546 CAA J7U 43 J7U CAY C39 C 0 1 Y N N N N N 6.314 29.447 6.815 -4.677 1.273 0.968 CAY J7U 44 J7U CBD C40 C 0 1 Y N N N N N 5.211 29.988 7.405 -5.398 2.279 0.327 CBD J7U 45 J7U CBC C41 C 0 1 Y N N N N N 4.233 29.214 8.005 -6.708 2.556 0.682 CBC J7U 46 J7U CBB C42 C 0 1 Y N N N N N 4.380 27.826 8.030 -7.348 1.784 1.620 CBB J7U 47 J7U CBA C43 C 0 1 Y N N N N N 5.482 27.244 7.467 -6.679 0.744 2.218 CBA J7U 48 J7U CAZ C44 C 0 1 Y N N N N N 6.401 28.069 6.846 -5.370 0.461 1.865 CAZ J7U 49 J7U H1 H1 H 0 1 N N N N N N 11.203 32.942 9.934 -2.811 -5.171 -0.224 H1 J7U 50 J7U H2 H2 H 0 1 N N N N N N 12.500 32.834 12.018 -3.207 -7.175 -1.314 H2 J7U 51 J7U H3 H3 H 0 1 N N N N N N 14.555 31.476 12.129 -1.901 -7.801 -3.123 H3 J7U 52 J7U H4 H4 H 0 1 N N N N N N 15.303 30.278 10.119 -0.190 -6.411 -3.842 H4 J7U 53 J7U H5 H5 H 0 1 N N N N N N 14.093 30.498 8.003 0.216 -4.404 -2.765 H5 J7U 54 J7U H6 H6 H 0 1 N N N N N N 14.243 33.169 7.343 1.024 -4.945 0.224 H6 J7U 55 J7U H7 H7 H 0 1 N N N N N N 14.628 34.221 4.964 3.165 -3.926 0.768 H7 J7U 56 J7U H8 H8 H 0 1 N N N N N N 14.909 32.864 2.817 4.744 -0.172 2.464 H8 J7U 57 J7U H9 H9 H 0 1 N N N N N N 16.780 34.001 1.704 6.835 -0.775 3.256 H9 J7U 58 J7U H10 H10 H 0 1 N N N N N N 16.493 36.240 0.722 8.053 -2.437 2.195 H10 J7U 59 J7U H11 H11 H 0 1 N N N N N N 14.303 37.365 0.928 7.173 -3.497 0.331 H11 J7U 60 J7U H12 H12 H 0 1 N N N N N N 12.482 36.297 2.182 5.085 -2.904 -0.474 H12 J7U 61 J7U H13 H13 H 0 1 N N N N N N 8.050 29.458 8.797 -4.884 -1.040 -0.619 H13 J7U 62 J7U H14 H14 H 0 1 N N N N N N 10.451 30.215 9.537 -3.791 -3.122 -1.227 H14 J7U 63 J7U H15 H15 H 0 1 N N N N N N 11.736 34.729 0.613 4.964 1.120 -0.176 H15 J7U 64 J7U H16 H16 H 0 1 N N N N N N 9.328 34.008 -0.107 3.867 3.270 -0.432 H16 J7U 65 J7U H17 H17 H 0 1 N N N N N N 5.500 33.495 1.375 0.019 5.004 -1.863 H17 J7U 66 J7U H18 H18 H 0 1 N N N N N N 4.317 33.669 -0.776 0.522 7.224 -2.290 H18 J7U 67 J7U H19 H19 H 0 1 N N N N N N 5.387 32.788 -2.823 2.165 8.308 -1.066 H19 J7U 68 J7U H20 H20 H 0 1 N N N N N N 7.620 31.763 -2.688 3.309 7.161 0.593 H20 J7U 69 J7U H21 H21 H 0 1 N N N N N N 8.773 31.616 -0.539 2.816 4.942 1.032 H21 J7U 70 J7U H22 H22 H 0 1 N N N N N N 5.504 31.044 2.050 -1.067 4.821 0.988 H22 J7U 71 J7U H23 H23 H 0 1 N N N N N N 5.169 29.945 4.388 -3.187 3.684 1.318 H23 J7U 72 J7U H24 H24 H 0 1 N N N N N N 5.096 31.062 7.404 -4.967 2.825 -0.308 H24 J7U 73 J7U H25 H25 H 0 1 N N N N N N 3.365 29.679 8.449 -7.164 3.270 0.269 H25 J7U 74 J7U H26 H26 H 0 1 N N N N N N 3.623 27.211 8.494 -8.245 1.968 1.853 H26 J7U 75 J7U H27 H27 H 0 1 N N N N N N 5.629 26.175 7.506 -7.116 0.213 2.863 H27 J7U 76 J7U H28 H28 H 0 1 N N N N N N 7.242 27.605 6.353 -4.918 -0.243 2.298 H28 J7U 77 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag J7U CBH CBG DOUB Y N 1 N N J7U CBH CBI SING Y N 2 N N J7U CBG CBF SING Y N 3 N N J7U CBI CBJ DOUB Y N 4 N N J7U CBF CBE DOUB Y N 5 N N J7U CBJ CBE SING Y N 6 N N J7U CBE CAB SING N N 7 N N J7U CAP CAQ DOUB N N 8 N N J7U CAP CAO SING N N 9 N N J7U CAQ CAR SING N N 10 N N J7U CBN CBM DOUB Y N 11 N N J7U CBN CBO SING Y N 12 N N J7U CBM CBL SING Y N 13 N N J7U CBO CBP DOUB Y N 14 N N J7U CAO CAB DOUB N N 15 N N J7U CAO NAS SING N N 16 N N J7U CAB CAM SING N N 17 N N J7U CBL CBK DOUB Y N 18 N N J7U CBP CBK SING Y N 19 N N J7U CAR NAS DOUB N N 20 N N J7U CAR CAC SING N N 21 N N J7U CBK CAC SING N N 22 N N J7U NAS CR SING N N 23 Y N J7U CAL CAM DOUB Y N 24 N N J7U CAL CAK SING Y N 25 N N J7U CAM NAN SING Y N 26 N N J7U CAC CAT DOUB N N 27 N N J7U CAK CAJ DOUB Y N 28 N N J7U NAN CR SING N N 29 Y N J7U NAN CAJ SING Y N 30 N N J7U CAT CAU SING N N 31 N N J7U CAT NAX SING N N 32 N N J7U CR NAX SING N N 33 Y N J7U CR NAI SING N N 34 Y N J7U CAJ CAA SING N N 35 N N J7U CAU CAV DOUB N N 36 N N J7U NAX CAW SING N N 37 N N J7U CAA CAY SING N N 38 N N J7U CAA CAH DOUB N N 39 N N J7U CAV CAW SING N N 40 N N J7U CAW CAD DOUB N N 41 N N J7U NAI CAH SING N N 42 N N J7U NAI CAE DOUB N N 43 N N J7U CAY CAZ DOUB Y N 44 N N J7U CAY CBD SING Y N 45 N N J7U CAZ CBA SING Y N 46 N N J7U CAH CAG SING N N 47 N N J7U CBD CBC DOUB Y N 48 N N J7U CBA CBB DOUB Y N 49 N N J7U CAD CAE SING N N 50 N N J7U CAD CBQ SING N N 51 N N J7U CAE CAF SING N N 52 N N J7U CBC CBB SING Y N 53 N N J7U CAG CAF DOUB N N 54 N N J7U CBQ CBR DOUB Y N 55 N N J7U CBQ CBV SING Y N 56 N N J7U CBR CBS SING Y N 57 N N J7U CBV CBU DOUB Y N 58 N N J7U CBS CBT DOUB Y N 59 N N J7U CBU CBT SING Y N 60 N N J7U CBV H1 SING N N 61 N N J7U CBU H2 SING N N 62 N N J7U CBT H3 SING N N 63 N N J7U CBS H4 SING N N 64 N N J7U CBR H5 SING N N 65 N N J7U CAV H6 SING N N 66 N N J7U CAU H7 SING N N 67 N N J7U CBP H8 SING N N 68 N N J7U CBO H9 SING N N 69 N N J7U CBN H10 SING N N 70 N N J7U CBM H11 SING N N 71 N N J7U CBL H12 SING N N 72 N N J7U CAG H13 SING N N 73 N N J7U CAF H14 SING N N 74 N N J7U CAQ H15 SING N N 75 N N J7U CAP H16 SING N N 76 N N J7U CBJ H17 SING N N 77 N N J7U CBI H18 SING N N 78 N N J7U CBH H19 SING N N 79 N N J7U CBG H20 SING N N 80 N N J7U CBF H21 SING N N 81 N N J7U CAL H22 SING N N 82 N N J7U CAK H23 SING N N 83 N N J7U CBD H24 SING N N 84 N N J7U CBC H25 SING N N 85 N N J7U CBB H26 SING N N 86 N N J7U CBA H27 SING N N 87 N N J7U CAZ H28 SING N N 88 N N # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor J7U InChI InChI 1.03 "InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;" J7U InChIKey InChI 1.03 NOFMEAOHIQIURG-DAJBKUBHSA-N J7U SMILES_CANONICAL CACTVS 3.385 "[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5" J7U SMILES CACTVS 3.385 "[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5" J7U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1" J7U SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2=C3C=CC4=[N]3[Cr]56n7c2ccc7C(=C8[N]5=C(C=C8)C(=C9N6C(=C4c1ccccc1)C=C9)c1ccccc1)c1ccccc1" # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 J7U CR 6 octahedron octahedral OCT FindGeo 7EMP 1 J7U CR 6 octahedral octahedral OCT MetalCoord 7EMP # _pdbx_chem_comp_atom_coordination_sphere.id 1 _pdbx_chem_comp_atom_coordination_sphere.geometry_id 1 _pdbx_chem_comp_atom_coordination_sphere.comp_id J7U _pdbx_chem_comp_atom_coordination_sphere.atom_id CR _pdbx_chem_comp_atom_coordination_sphere.descriptor "@OCT{Cr,N,N,N,N,N,O}" _pdbx_chem_comp_atom_coordination_sphere.provenance MetalCoord _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 7EMP # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession _pdbx_chem_comp_pcm.position 1 J7U HIS None "Metal coordination" "Any position" CR NE2 ? ? "Amino-acid side chain" 2 J7U TYR None "Metal coordination" "Any position" CR OH ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J7U "Create component" 2021-04-21 PDBJ J7U "Initial release" 2022-04-20 RCSB J7U "Other modification" 2026-07-17 RCSB J7U "Other modification" 2026-07-31 RCSB #