data_ROO # _chem_comp.id ROO _chem_comp.name "2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-06-23 _chem_comp.pdbx_modified_date 2022-07-01 _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 322.318 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ROO _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 5SSE _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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.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 ROO C18 C1 C 0 1 Y N N -41.604 -34.721 -6.212 -2.759 0.953 -0.029 C18 ROO 1 ROO C16 C2 C 0 1 Y N N -40.963 -33.271 -8.048 -2.310 3.302 -0.199 C16 ROO 2 ROO C17 C3 C 0 1 Y N N -41.665 -33.481 -6.865 -1.852 2.003 -0.150 C17 ROO 3 ROO C15 C4 C 0 1 Y N N -40.189 -34.294 -8.590 -3.669 3.566 -0.126 C15 ROO 4 ROO C14 C5 C 0 1 Y N N -40.126 -35.521 -7.951 -4.577 2.537 0.002 C14 ROO 5 ROO C13 C6 C 0 1 Y N N -40.835 -35.729 -6.760 -4.135 1.220 0.051 C13 ROO 6 ROO C11 C7 C 0 1 Y N N -41.724 -36.560 -4.930 -3.916 -1.032 0.166 C11 ROO 7 ROO C20 C8 C 0 1 Y N N -44.523 -33.166 -0.362 2.916 -0.650 0.799 C20 ROO 8 ROO C19 C9 C 0 1 Y N N -42.186 -35.259 -5.017 -2.618 -0.509 0.051 C19 ROO 9 ROO C01 C10 C 0 1 N N N -41.457 -31.243 0.559 4.846 0.415 -2.215 C01 ROO 10 ROO C02 C11 C 0 1 Y N N -42.641 -31.979 -0.072 3.911 -0.111 -1.157 C02 ROO 11 ROO C04 C12 C 0 1 Y N N -43.959 -32.792 -1.585 2.178 -1.108 -0.223 C04 ROO 12 ROO C05 C13 C 0 1 N N N -44.573 -33.100 -2.962 0.884 -1.869 -0.094 C05 ROO 13 ROO C07 C14 C 0 1 Y N N -43.046 -34.816 -3.990 -1.534 -1.396 0.034 C07 ROO 14 ROO C09 C15 C 0 1 Y N N -42.911 -36.868 -2.963 -3.016 -3.151 0.236 C09 ROO 15 ROO C21 C16 C 0 1 Y N N -43.643 -32.636 0.640 4.075 0.021 0.192 C21 ROO 16 ROO C22 C17 C 0 1 N N N -43.750 -32.763 2.161 5.181 0.696 0.892 C22 ROO 17 ROO N06 N1 N 0 1 N N N -43.590 -33.471 -3.970 -0.238 -0.926 -0.078 N06 ROO 18 ROO N08 N2 N 0 1 Y N N -43.377 -35.633 -3.004 -1.780 -2.700 0.128 N08 ROO 19 ROO N10 N3 N 0 1 Y N N -42.106 -37.324 -3.899 -4.062 -2.354 0.255 N10 ROO 20 ROO N12 N4 N 0 1 Y N N -40.929 -36.806 -5.975 -4.806 0.014 0.171 N12 ROO 21 ROO O03 O1 O 0 1 Y N N -42.883 -32.090 -1.351 2.775 -0.780 -1.379 O03 ROO 22 ROO O23 O2 O 0 1 N N N -43.223 -31.900 2.917 5.198 0.741 2.239 O23 ROO 23 ROO O24 O3 O 0 1 N N N -44.357 -33.747 2.659 6.078 1.212 0.255 O24 ROO 24 ROO H161 H1 H 0 0 N N N -41.018 -32.314 -8.546 -1.608 4.117 -0.293 H161 ROO 25 ROO H171 H2 H 0 0 N N N -42.261 -32.684 -6.447 -0.793 1.800 -0.206 H171 ROO 26 ROO H151 H3 H 0 0 N N N -39.640 -34.131 -9.506 -4.019 4.588 -0.164 H151 ROO 27 ROO H141 H4 H 0 0 N N N -39.530 -36.318 -8.371 -5.634 2.754 0.058 H141 ROO 28 ROO H201 H5 H 0 0 N N N -45.428 -33.733 -0.205 2.701 -0.750 1.853 H201 ROO 29 ROO H013 H6 H 0 0 N N N -40.827 -30.813 -0.234 5.595 -0.342 -2.447 H013 ROO 30 ROO H011 H7 H 0 0 N N N -41.830 -30.437 1.208 4.279 0.653 -3.115 H011 ROO 31 ROO H012 H8 H 0 0 N N N -40.862 -31.950 1.156 5.340 1.315 -1.848 H012 ROO 32 ROO H051 H9 H 0 0 N N N -45.109 -32.205 -3.312 0.776 -2.548 -0.939 H051 ROO 33 ROO H052 H10 H 0 0 N N N -45.284 -33.931 -2.847 0.890 -2.441 0.834 H052 ROO 34 ROO H091 H11 H 0 0 N N N -43.196 -37.515 -2.147 -3.174 -4.217 0.310 H091 ROO 35 ROO H061 H12 H 0 0 N N N -42.816 -32.848 -3.862 -0.071 0.027 -0.146 H061 ROO 36 ROO H121 H13 H 0 0 N N N -40.468 -37.677 -6.146 -5.768 -0.079 0.243 H121 ROO 37 ROO H1 H14 H 0 1 N N N -43.374 -32.139 3.824 5.944 1.195 2.653 H1 ROO 38 # 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 ROO C15 C16 DOUB Y N 1 ROO C15 C14 SING Y N 2 ROO C16 C17 SING Y N 3 ROO C14 C13 DOUB Y N 4 ROO C17 C18 DOUB Y N 5 ROO C13 C18 SING Y N 6 ROO C13 N12 SING Y N 7 ROO C18 C19 SING Y N 8 ROO N12 C11 SING Y N 9 ROO C19 C11 DOUB Y N 10 ROO C19 C07 SING Y N 11 ROO C11 N10 SING Y N 12 ROO C07 N06 SING N N 13 ROO C07 N08 DOUB Y N 14 ROO N06 C05 SING N N 15 ROO N10 C09 DOUB Y N 16 ROO N08 C09 SING Y N 17 ROO C05 C04 SING N N 18 ROO C04 O03 SING Y N 19 ROO C04 C20 DOUB Y N 20 ROO O03 C02 SING Y N 21 ROO C20 C21 SING Y N 22 ROO C02 C01 SING N N 23 ROO C02 C21 DOUB Y N 24 ROO C21 C22 SING N N 25 ROO C22 O24 DOUB N N 26 ROO C22 O23 SING N N 27 ROO C16 H161 SING N N 28 ROO C17 H171 SING N N 29 ROO C15 H151 SING N N 30 ROO C14 H141 SING N N 31 ROO C20 H201 SING N N 32 ROO C01 H013 SING N N 33 ROO C01 H011 SING N N 34 ROO C01 H012 SING N N 35 ROO C05 H051 SING N N 36 ROO C05 H052 SING N N 37 ROO C09 H091 SING N N 38 ROO N06 H061 SING N N 39 ROO N12 H121 SING N N 40 ROO O23 H1 SING N N 41 # 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 ROO SMILES ACDLabs 12.01 "OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C" ROO InChI InChI 1.06 "InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)" ROO InChIKey InChI 1.06 XCWBRJUZKURZCA-UHFFFAOYSA-N ROO SMILES_CANONICAL CACTVS 3.385 "Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O" ROO SMILES CACTVS 3.385 "Cc1oc(CNc2ncnc3[nH]c4ccccc4c23)cc1C(O)=O" ROO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(=O)O" ROO SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(o1)CNc2c3c4ccccc4[nH]c3ncn2)C(=O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ROO "SYSTEMATIC NAME" ACDLabs 12.01 "2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid" ROO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-methyl-5-[(9~{H}-pyrimido[4,5-b]indol-4-ylamino)methyl]furan-3-carboxylic 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 ROO "Create component" 2022-06-23 RCSB ROO "Initial release" 2022-07-06 RCSB #