data_16I # _chem_comp.id 16I _chem_comp.name "N-[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]THIOPHENE-2-CARBOXAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H13 N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-24 _chem_comp.pdbx_modified_date 2014-09-05 _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 347.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16I _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 4BUV _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 16I O O O 0 1 N N N -9.397 -41.143 23.555 3.396 -1.340 0.866 O 16I 1 16I C4 C4 C 0 1 N N N -8.605 -42.016 23.837 3.873 -0.359 0.327 C4 16I 2 16I C3 C3 C 0 1 Y N N -8.282 -42.278 25.287 5.327 -0.228 0.199 C3 16I 3 16I C1 C1 C 0 1 Y N N -7.731 -43.370 25.956 6.247 -1.137 0.643 C1 16I 4 16I C C C 0 1 Y N N -7.600 -43.142 27.335 7.546 -0.762 0.391 C 16I 5 16I N N N 0 1 N N N -7.976 -42.742 22.909 3.065 0.605 -0.157 N 16I 6 16I C5 C5 C 0 1 Y N N -8.264 -42.728 21.571 1.682 0.429 -0.139 C5 16I 7 16I C6 C6 C 0 1 Y N N -7.353 -42.174 20.671 0.845 1.524 0.047 C6 16I 8 16I C7 C7 C 0 1 Y N N -7.651 -42.176 19.312 -0.522 1.353 0.065 C7 16I 9 16I C10 C10 C 0 1 Y N N -9.444 -43.295 21.101 1.142 -0.841 -0.315 C10 16I 10 16I C9 C9 C 0 1 Y N N -9.742 -43.321 19.729 -0.224 -1.019 -0.299 C9 16I 11 16I C8 C8 C 0 1 Y N N -8.854 -42.724 18.844 -1.067 0.078 -0.105 C8 16I 12 16I C11 C11 C 0 1 N N N -9.128 -42.762 17.372 -2.531 -0.109 -0.086 C11 16I 13 16I N2 N2 N 0 1 N N N -8.435 -41.963 16.538 -3.030 -1.372 -0.256 N2 16I 14 16I C18 C18 C 0 1 N N N -8.659 -41.991 15.200 -4.366 -1.588 -0.245 C18 16I 15 16I O1 O1 O 0 1 N N N -8.053 -41.211 14.429 -4.826 -2.705 -0.394 O1 16I 16 16I C19 C19 C 0 1 Y N N -8.019 -41.894 27.800 7.687 0.411 -0.237 C19 16I 17 16I N1 N1 N 0 1 N N N -10.030 -43.688 16.933 -3.292 0.941 0.097 N1 16I 18 16I C12 C12 C 0 1 Y N N -10.327 -43.852 15.603 -4.636 0.844 0.126 C12 16I 19 16I C17 C17 C 0 1 Y N N -9.619 -42.988 14.647 -5.240 -0.423 -0.046 C17 16I 20 16I C13 C13 C 0 1 Y N N -11.268 -44.791 15.144 -5.445 1.967 0.322 C13 16I 21 16I C14 C14 C 0 1 Y N N -11.509 -44.883 13.768 -6.814 1.825 0.345 C14 16I 22 16I C15 C15 C 0 1 Y N N -10.818 -44.078 12.833 -7.404 0.580 0.176 C15 16I 23 16I C16 C16 C 0 1 Y N N -9.879 -43.120 13.260 -6.628 -0.543 -0.019 C16 16I 24 16I S S S 0 1 Y N N -8.593 -41.000 26.425 6.168 1.119 -0.557 S 16I 25 16I H H H 0 1 N N N -7.237 -43.342 23.216 3.445 1.421 -0.517 H 16I 26 16I H1 H1 H 0 1 N N N -7.438 -44.288 25.468 5.980 -2.056 1.142 H1 16I 27 16I HA HA H 0 1 N N N -7.197 -43.891 28.000 8.390 -1.371 0.679 HA 16I 28 16I H19 H19 H 0 1 N N N -7.991 -41.549 28.823 8.636 0.850 -0.508 H19 16I 29 16I H6 H6 H 0 1 N N N -6.426 -41.748 21.026 1.267 2.509 0.179 H6 16I 30 16I H10 H10 H 0 1 N N N -10.144 -43.723 21.804 1.794 -1.689 -0.464 H10 16I 31 16I H7 H7 H 0 1 N N N -6.949 -41.751 18.610 -1.171 2.204 0.210 H7 16I 32 16I H9 H9 H 0 1 N N N -10.643 -43.795 19.370 -0.642 -2.005 -0.435 H9 16I 33 16I H2 H2 H 0 1 N N N -7.746 -41.341 16.910 -2.422 -2.117 -0.385 H2 16I 34 16I H13 H13 H 0 1 N N N -11.794 -45.428 15.839 -4.998 2.941 0.455 H13 16I 35 16I H16 H16 H 0 1 N N N -9.366 -42.496 12.543 -7.093 -1.509 -0.147 H16 16I 36 16I H14 H14 H 0 1 N N N -12.244 -45.589 13.410 -7.438 2.694 0.496 H14 16I 37 16I H15 H15 H 0 1 N N N -11.013 -44.200 11.778 -8.480 0.489 0.197 H15 16I 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 16I O C4 DOUB N N 1 16I C4 C3 SING N N 2 16I C4 N SING N N 3 16I C3 C1 DOUB Y N 4 16I C3 S SING Y N 5 16I C1 C SING Y N 6 16I C C19 DOUB Y N 7 16I N C5 SING N N 8 16I C5 C6 SING Y N 9 16I C5 C10 DOUB Y N 10 16I C6 C7 DOUB Y N 11 16I C7 C8 SING Y N 12 16I C10 C9 SING Y N 13 16I C9 C8 DOUB Y N 14 16I C8 C11 SING N N 15 16I C11 N2 SING N N 16 16I C11 N1 DOUB N N 17 16I N2 C18 SING N N 18 16I C18 O1 DOUB N N 19 16I C18 C17 SING N N 20 16I N1 C12 SING N N 21 16I C19 S SING Y N 22 16I C12 C17 SING Y N 23 16I C12 C13 DOUB Y N 24 16I C17 C16 DOUB Y N 25 16I C13 C14 SING Y N 26 16I C14 C15 DOUB Y N 27 16I C15 C16 SING Y N 28 16I N H SING N N 29 16I C1 H1 SING N N 30 16I C HA SING N N 31 16I C19 H19 SING N N 32 16I C6 H6 SING N N 33 16I C10 H10 SING N N 34 16I C7 H7 SING N N 35 16I C9 H9 SING N N 36 16I N2 H2 SING N N 37 16I C13 H13 SING N N 38 16I C16 H16 SING N N 39 16I C14 H14 SING N N 40 16I C15 H15 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 16I SMILES ACDLabs 12.01 "O=C(Nc3ccc(C2=Nc1ccccc1C(=O)N2)cc3)c4sccc4" 16I InChI InChI 1.03 "InChI=1S/C19H13N3O2S/c23-18-14-4-1-2-5-15(14)21-17(22-18)12-7-9-13(10-8-12)20-19(24)16-6-3-11-25-16/h1-11H,(H,20,24)(H,21,22,23)" 16I InChIKey InChI 1.03 ZYFVSGVBEBJHCD-UHFFFAOYSA-N 16I SMILES_CANONICAL CACTVS 3.385 "O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4" 16I SMILES CACTVS 3.385 "O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4" 16I SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4" 16I SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)C(=O)NC(=N2)c3ccc(cc3)NC(=O)c4cccs4" # 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 16I "SYSTEMATIC NAME" ACDLabs 12.01 "N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide" 16I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16I "Create component" 2013-06-24 EBI 16I "Initial release" 2013-10-30 RCSB 16I "Modify descriptor" 2014-09-05 RCSB #