data_IY1 # _chem_comp.id IY1 _chem_comp.name "5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H12 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Indopy-1 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 344.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IY1 _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 6O9E _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 IY1 N3 N1 N 0 1 N N N -21.414 80.368 -26.037 3.270 4.763 0.005 N3 IY1 1 IY1 C18 C1 C 0 1 N N N -22.110 80.975 -26.712 2.863 3.703 0.001 C18 IY1 2 IY1 C10 C2 C 0 1 N N N -23.032 81.703 -27.531 2.351 2.365 -0.003 C10 IY1 3 IY1 C9 C3 C 0 1 N N N -22.604 82.533 -28.542 3.222 1.280 -0.003 C9 IY1 4 IY1 C8 C4 C 0 1 Y N N -23.516 83.201 -29.377 2.698 -0.017 -0.001 C8 IY1 5 IY1 N N2 N 0 1 Y N N -23.344 84.072 -30.452 3.310 -1.263 -0.001 N IY1 6 IY1 C C5 C 0 1 N N N -22.077 84.543 -31.004 4.757 -1.488 -0.002 C IY1 7 IY1 C11 C6 C 0 1 N N N -24.435 81.494 -27.274 0.951 2.137 -0.001 C11 IY1 8 IY1 O O1 O 0 1 N N N -24.891 80.784 -26.385 0.181 3.082 0.003 O IY1 9 IY1 N1 N3 N 0 1 N N N -25.323 82.185 -28.138 0.470 0.879 -0.005 N1 IY1 10 IY1 C12 C7 C 0 1 Y N N -26.729 81.998 -27.889 -0.914 0.669 -0.003 C12 IY1 11 IY1 C17 C8 C 0 1 Y N N -27.535 81.424 -28.863 -1.601 0.568 1.199 C17 IY1 12 IY1 C16 C9 C 0 1 Y N N -28.904 81.348 -28.679 -2.967 0.361 1.197 C16 IY1 13 IY1 C15 C10 C 0 1 Y N N -29.442 81.845 -27.510 -3.649 0.253 -0.001 C15 IY1 14 IY1 N2 N4 N 1 1 N N N -30.899 81.820 -27.334 -5.113 0.031 0.001 N2 IY1 15 IY1 O2 O2 O -1 1 N N N -31.582 81.361 -28.238 -5.715 -0.065 -1.054 O2 IY1 16 IY1 O1 O3 O 0 1 N N N -31.364 82.274 -26.299 -5.714 -0.057 1.056 O1 IY1 17 IY1 C14 C11 C 0 1 Y N N -28.660 82.389 -26.513 -2.968 0.353 -1.200 C14 IY1 18 IY1 C13 C12 C 0 1 Y N N -27.293 82.464 -26.709 -1.603 0.566 -1.205 C13 IY1 19 IY1 C7 C13 C 0 1 Y N N -24.883 83.028 -29.186 1.319 -0.199 0.000 C7 IY1 20 IY1 C6 C14 C 0 1 Y N N -25.589 83.811 -30.170 1.087 -1.646 0.002 C6 IY1 21 IY1 C1 C15 C 0 1 Y N N -24.605 84.441 -30.939 2.355 -2.256 0.001 C1 IY1 22 IY1 C5 C16 C 0 1 Y N N -26.929 84.032 -30.479 -0.067 -2.435 0.003 C5 IY1 23 IY1 C4 C17 C 0 1 Y N N -27.261 84.862 -31.538 0.041 -3.797 0.004 C4 IY1 24 IY1 C3 C18 C 0 1 Y N N -26.274 85.477 -32.291 1.289 -4.404 0.003 C3 IY1 25 IY1 C2 C19 C 0 1 Y N N -24.934 85.275 -32.000 2.440 -3.646 0.002 C2 IY1 26 IY1 H1 H1 H 0 1 N N N -21.545 82.674 -28.697 4.291 1.438 -0.005 H1 IY1 27 IY1 H2 H2 H 0 1 N N N -21.243 84.102 -30.438 5.117 -1.543 1.025 H2 IY1 28 IY1 H3 H3 H 0 1 N N N -22.003 84.243 -32.060 4.979 -2.424 -0.515 H3 IY1 29 IY1 H4 H4 H 0 1 N N N -22.030 85.640 -30.931 5.253 -0.665 -0.517 H4 IY1 30 IY1 H5 H5 H 0 1 N N N -27.091 81.035 -29.768 -1.069 0.652 2.135 H5 IY1 31 IY1 H6 H6 H 0 1 N N N -29.538 80.909 -29.435 -3.502 0.283 2.132 H6 IY1 32 IY1 H7 H7 H 0 1 N N N -29.106 82.749 -25.598 -3.504 0.268 -2.134 H7 IY1 33 IY1 H8 H8 H 0 1 N N N -26.662 82.887 -25.941 -1.072 0.649 -2.141 H8 IY1 34 IY1 H9 H9 H 0 1 N N N -27.705 83.559 -29.896 -1.041 -1.969 0.004 H9 IY1 35 IY1 H10 H10 H 0 1 N N N -28.300 85.031 -31.779 -0.851 -4.405 0.005 H10 IY1 36 IY1 H11 H11 H 0 1 N N N -26.551 86.120 -33.113 1.360 -5.482 0.004 H11 IY1 37 IY1 H12 H12 H 0 1 N N N -24.163 85.755 -32.585 3.406 -4.129 0.001 H12 IY1 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 IY1 C3 C2 SING Y N 1 IY1 C3 C4 DOUB Y N 2 IY1 C2 C1 DOUB Y N 3 IY1 C4 C5 SING Y N 4 IY1 C N SING N N 5 IY1 C1 N SING Y N 6 IY1 C1 C6 SING Y N 7 IY1 C5 C6 DOUB Y N 8 IY1 N C8 SING Y N 9 IY1 C6 C7 SING Y N 10 IY1 C8 C7 DOUB Y N 11 IY1 C8 C9 SING N N 12 IY1 C7 N1 SING N N 13 IY1 C17 C16 DOUB Y N 14 IY1 C17 C12 SING Y N 15 IY1 C16 C15 SING Y N 16 IY1 C9 C10 DOUB N N 17 IY1 O2 N2 SING N N 18 IY1 N1 C12 SING N N 19 IY1 N1 C11 SING N N 20 IY1 C12 C13 DOUB Y N 21 IY1 C10 C11 SING N N 22 IY1 C10 C18 SING N N 23 IY1 C15 N2 SING N N 24 IY1 C15 C14 DOUB Y N 25 IY1 N2 O1 DOUB N N 26 IY1 C11 O DOUB N N 27 IY1 C18 N3 TRIP N N 28 IY1 C13 C14 SING Y N 29 IY1 C9 H1 SING N N 30 IY1 C H2 SING N N 31 IY1 C H3 SING N N 32 IY1 C H4 SING N N 33 IY1 C17 H5 SING N N 34 IY1 C16 H6 SING N N 35 IY1 C14 H7 SING N N 36 IY1 C13 H8 SING N N 37 IY1 C5 H9 SING N N 38 IY1 C4 H10 SING N N 39 IY1 C3 H11 SING N N 40 IY1 C2 H12 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 IY1 SMILES ACDLabs 12.01 "N#CC=2C(=O)N(c1ccc(cc1)[N+](=O)[O-])c3c(C=2)n(C)c4c3cccc4" IY1 InChI InChI 1.03 "InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3" IY1 InChIKey InChI 1.03 TZEXGCXFOXXFKH-UHFFFAOYSA-N IY1 SMILES_CANONICAL CACTVS 3.385 "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O" IY1 SMILES CACTVS 3.385 "Cn1c2ccccc2c3N(C(=O)C(=Cc13)C#N)c4ccc(cc4)[N+]([O-])=O" IY1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N" IY1 SMILES "OpenEye OEToolkits" 2.0.7 "Cn1c2ccccc2c3c1C=C(C(=O)N3c4ccc(cc4)[N+](=O)[O-])C#N" # # 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 IY1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-methyl-1-(4-nitrophenyl)-2-oxo-2,5-dihydro-1H-pyrido[3,2-b]indole-3-carbonitrile" IY1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-methyl-1-(4-nitrophenyl)-2-oxidanylidene-pyrido[3,2-b]indole-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IY1 "Create component" 2019-03-14 RCSB IY1 "Initial release" 2019-10-23 RCSB IY1 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id IY1 _pdbx_chem_comp_synonyms.name Indopy-1 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##