data_VTM # _chem_comp.id VTM _chem_comp.name "[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 F3 N5 O3 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2023-03-31 _chem_comp.pdbx_modified_date 2024-07-05 _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 527.500 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VTM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 8OMJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # 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 VTM C6 C1 C 0 1 Y N N N N N -4.991 -2.182 19.974 3.534 -0.310 -0.955 C6 VTM 1 VTM C7 C2 C 0 1 Y N N N N N -4.077 -1.537 19.129 2.947 0.925 -0.645 C7 VTM 2 VTM C8 C3 C 0 1 Y N N N N N -6.145 -1.523 20.383 2.796 -1.458 -0.756 C8 VTM 3 VTM C10 C4 C 0 1 Y N N N N N -4.410 -0.249 18.644 1.633 0.946 -0.144 C10 VTM 4 VTM C20 C5 C 0 1 N N N N N N -7.780 1.851 19.789 -0.416 -2.246 0.818 C20 VTM 5 VTM C21 C6 C 0 1 N N N N N N -8.663 -0.108 20.931 1.543 -3.527 0.701 C21 VTM 6 VTM C22 C7 C 0 1 N N R N N N -9.461 1.123 21.350 0.484 -4.477 1.299 C22 VTM 7 VTM C24 C8 C 0 1 N N N N N N -9.444 3.460 20.865 -1.106 -3.489 2.886 C24 VTM 8 VTM C26 C9 C 0 1 N N N N N N -8.942 1.813 22.602 0.853 -4.771 2.768 C26 VTM 9 VTM C28 C10 C 0 1 Y N N N N N -2.862 1.756 15.946 -0.809 3.260 1.283 C28 VTM 10 VTM C11 C11 C 0 1 N N N N N N -2.850 -2.167 18.739 3.673 2.144 -0.835 C11 VTM 11 VTM C12 C12 C 0 1 Y N N N N N -6.392 -0.244 19.877 1.501 -1.361 -0.250 C12 VTM 12 VTM C23 C13 C 0 1 N N S N N N -9.227 2.110 20.207 -0.813 -3.628 1.377 C23 VTM 13 VTM C27 C14 C 0 1 Y N N N N N -3.688 1.586 17.066 -0.318 2.195 0.526 C27 VTM 14 VTM C29 C15 C 0 1 Y N N N N N -3.003 2.896 15.160 -2.150 3.292 1.638 C29 VTM 15 VTM C3 C16 C 0 1 N N N N N N -5.730 7.875 17.201 -5.440 0.166 -3.602 C3 VTM 16 VTM C30 C17 C 0 1 Y N N N N N -3.991 3.824 15.445 -2.995 2.272 1.243 C30 VTM 17 VTM C31 C18 C 0 1 Y N N N N N -4.832 3.665 16.536 -2.508 1.218 0.492 C31 VTM 18 VTM C32 C19 C 0 1 Y N N N N N -4.667 2.546 17.349 -1.174 1.176 0.134 C32 VTM 19 VTM C34 C20 C 0 1 N N N N N N -2.426 -0.625 14.552 -0.824 5.660 2.722 C34 VTM 20 VTM C35 C21 C 0 1 N N N N N N -5.846 4.719 16.872 -3.436 0.109 0.065 C35 VTM 21 VTM C9 C22 C 0 1 N N N N N N -4.642 -3.512 20.593 4.938 -0.381 -1.500 C9 VTM 22 VTM F13 F1 F 0 1 N N N N N N -5.565 -3.940 21.460 5.008 0.332 -2.702 F13 VTM 23 VTM F14 F2 F 0 1 N N N N N N -4.495 -4.486 19.682 5.826 0.176 -0.575 F14 VTM 24 VTM F15 F3 F 0 1 N N N N N N -3.505 -3.468 21.304 5.281 -1.717 -1.731 F15 VTM 25 VTM N16 N1 N 0 1 Y N N N N N -5.554 0.341 19.008 0.964 -0.182 0.031 N16 VTM 26 VTM N17 N2 N 0 1 N N N N N N -3.544 0.415 17.827 1.034 2.155 0.163 N17 VTM 27 VTM N18 N3 N 0 1 N N N N N N -1.893 -2.722 18.462 4.249 3.112 -0.985 N18 VTM 28 VTM N19 N4 N 0 1 N N N N N N -7.535 0.455 20.188 0.759 -2.513 -0.050 N19 VTM 29 VTM N25 N5 N 0 1 N N N N N N -8.942 3.276 22.265 -0.428 -4.654 3.510 N25 VTM 30 VTM O1 O1 O 0 1 N N N N N N -5.486 5.347 18.136 -4.013 0.433 -1.202 O1 VTM 31 VTM O4 O2 O 0 1 N N N N N N -7.477 6.492 18.876 -4.458 -1.874 -2.124 O4 VTM 32 VTM O5 O3 O 0 1 N N N N N N -5.185 7.195 19.718 -6.409 -0.644 -1.097 O5 VTM 33 VTM P2 P1 P 0 1 N N N N N N -6.039 6.785 18.558 -5.056 -0.530 -1.962 P2 VTM 34 VTM S33 S1 S 0 1 N N N N N N -1.607 0.551 15.624 0.272 4.554 1.791 S33 VTM 35 VTM H1 H1 H 0 1 N N N N N N -6.833 -1.988 21.074 3.218 -2.424 -0.989 H1 VTM 36 VTM H2 H2 H 0 1 N N N N N N -7.094 2.533 20.313 -1.233 -1.824 0.232 H2 VTM 37 VTM H3 H3 H 0 1 N N N N N N -7.660 1.973 18.702 -0.143 -1.572 1.630 H3 VTM 38 VTM H4 H4 H 0 1 N N N N N N -9.266 -0.768 20.290 2.118 -3.051 1.494 H4 VTM 39 VTM H5 H5 H 0 1 N N N N N N -8.314 -0.669 21.811 2.204 -4.073 0.027 H5 VTM 40 VTM H6 H6 H 0 1 N N N N N N -10.530 0.883 21.447 0.363 -5.387 0.711 H6 VTM 41 VTM H7 H7 H 0 1 N N N N N N -8.872 4.243 20.346 -0.689 -2.558 3.269 H7 VTM 42 VTM H8 H8 H 0 1 N N N N N N -10.511 3.726 20.866 -2.179 -3.530 3.072 H8 VTM 43 VTM H9 H9 H 0 1 N N N N N N -9.604 1.613 23.457 1.257 -5.779 2.864 H9 VTM 44 VTM H10 H10 H 0 1 N N N N N N -7.924 1.470 22.839 1.573 -4.038 3.133 H10 VTM 45 VTM H11 H11 H 0 1 N N N N N N -9.927 1.942 19.375 -1.646 -4.072 0.832 H11 VTM 46 VTM H12 H12 H 0 1 N N N N N N -2.339 3.058 14.324 -2.533 4.114 2.225 H12 VTM 47 VTM H13 H13 H 0 1 N N N N N N -6.096 8.882 17.448 -4.524 0.244 -4.188 H13 VTM 48 VTM H14 H14 H 0 1 N N N N N N -4.649 7.917 17.003 -6.146 -0.486 -4.117 H14 VTM 49 VTM H15 H15 H 0 1 N N N N N N -6.252 7.504 16.307 -5.880 1.156 -3.483 H15 VTM 50 VTM H16 H16 H 0 1 N N N N N N -4.108 4.687 14.806 -4.038 2.299 1.521 H16 VTM 51 VTM H17 H17 H 0 1 N N N N N N -5.304 2.417 18.211 -0.797 0.351 -0.452 H17 VTM 52 VTM H18 H18 H 0 1 N N N N N N -1.725 -1.430 14.286 -1.623 6.013 2.069 H18 VTM 53 VTM H19 H19 H 0 1 N N N N N N -3.295 -1.053 15.074 -1.256 5.119 3.564 H19 VTM 54 VTM H20 H20 H 0 1 N N N N N N -2.762 -0.115 13.637 -0.253 6.512 3.091 H20 VTM 55 VTM H21 H21 H 0 1 N N N N N N -5.864 5.478 16.076 -2.875 -0.822 -0.019 H21 VTM 56 VTM H22 H22 H 0 1 N N N N N N -6.840 4.257 16.961 -4.227 -0.008 0.805 H22 VTM 57 VTM H23 H23 H 0 1 N N N N N N -2.641 -0.010 17.757 1.550 2.976 0.126 H23 VTM 58 VTM H24 H24 H 0 1 N N N N N N -8.012 3.636 22.337 -0.264 -4.494 4.492 H24 VTM 59 VTM H26 H26 H 0 1 N N N N N N -5.710 7.206 20.510 -7.084 -1.210 -1.496 H26 VTM 60 # 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 VTM C34 S33 SING N N 1 VTM C29 C30 DOUB Y N 2 VTM C29 C28 SING Y N 3 VTM C30 C31 SING Y N 4 VTM S33 C28 SING N N 5 VTM C28 C27 DOUB Y N 6 VTM C31 C35 SING N N 7 VTM C31 C32 DOUB Y N 8 VTM C35 O1 SING N N 9 VTM C27 C32 SING Y N 10 VTM C27 N17 SING N N 11 VTM C3 P2 SING N N 12 VTM N17 C10 SING N N 13 VTM O1 P2 SING N N 14 VTM N18 C11 TRIP N N 15 VTM P2 O4 DOUB N N 16 VTM P2 O5 SING N N 17 VTM C10 N16 DOUB Y N 18 VTM C10 C7 SING Y N 19 VTM C11 C7 SING N N 20 VTM N16 C12 SING Y N 21 VTM C7 C6 DOUB Y N 22 VTM F14 C9 SING N N 23 VTM C20 N19 SING N N 24 VTM C20 C23 SING N N 25 VTM C12 N19 SING N N 26 VTM C12 C8 DOUB Y N 27 VTM C6 C8 SING Y N 28 VTM C6 C9 SING N N 29 VTM N19 C21 SING N N 30 VTM C23 C24 SING N N 31 VTM C23 C22 SING N N 32 VTM C9 F15 SING N N 33 VTM C9 F13 SING N N 34 VTM C24 N25 SING N N 35 VTM C21 C22 SING N N 36 VTM C22 C26 SING N N 37 VTM N25 C26 SING N N 38 VTM C8 H1 SING N N 39 VTM C20 H2 SING N N 40 VTM C20 H3 SING N N 41 VTM C21 H4 SING N N 42 VTM C21 H5 SING N N 43 VTM C22 H6 SING N N 44 VTM C24 H7 SING N N 45 VTM C24 H8 SING N N 46 VTM C26 H9 SING N N 47 VTM C26 H10 SING N N 48 VTM C23 H11 SING N N 49 VTM C29 H12 SING N N 50 VTM C3 H13 SING N N 51 VTM C3 H14 SING N N 52 VTM C3 H15 SING N N 53 VTM C30 H16 SING N N 54 VTM C32 H17 SING N N 55 VTM C34 H18 SING N N 56 VTM C34 H19 SING N N 57 VTM C34 H20 SING N N 58 VTM C35 H21 SING N N 59 VTM C35 H22 SING N N 60 VTM N17 H23 SING N N 61 VTM N25 H24 SING N N 62 VTM O5 H26 SING N N 63 # 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 VTM InChI InChI 1.06 "InChI=1S/C22H25F3N5O3PS/c1-34(31,32)33-12-13-3-4-19(35-2)18(5-13)28-21-16(7-26)17(22(23,24)25)6-20(29-21)30-10-14-8-27-9-15(14)11-30/h3-6,14-15,27H,8-12H2,1-2H3,(H,28,29)(H,31,32)/t14-,15+" VTM InChIKey InChI 1.06 NSLCTDAHCNFOEO-GASCZTMLSA-N VTM SMILES_CANONICAL CACTVS 3.385 "CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[C@@H]4CNC[C@@H]4C3" VTM SMILES CACTVS 3.385 "CSc1ccc(CO[P](C)(O)=O)cc1Nc2nc(cc(c2C#N)C(F)(F)F)N3C[CH]4CNC[CH]4C3" VTM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3C[C@H]4CNC[C@H]4C3)C(F)(F)F)C#N)SC" VTM SMILES "OpenEye OEToolkits" 2.0.7 "CP(=O)(O)OCc1ccc(c(c1)Nc2c(c(cc(n2)N3CC4CNCC4C3)C(F)(F)F)C#N)SC" # _pdbx_chem_comp_identifier.comp_id VTM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[3-[[6-[(3~{a}~{R},6~{a}~{S})-2,3,3~{a},4,6,6~{a}-hexahydro-1~{H}-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyano-4-(trifluoromethyl)pyridin-2-yl]amino]-4-methylsulfanyl-phenyl]methoxy-methyl-phosphinic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site VTM "Create component" 2023-03-31 PDBE VTM "Initial release" 2024-07-10 RCSB #