data_7Z9 # _chem_comp.id 7Z9 _chem_comp.name 2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H12 N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Nolatrexed; 2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-23 _chem_comp.pdbx_modified_date 2021-03-13 _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 284.336 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 5X67 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 7Z9 C15 C1 C 0 1 Y N N 34.981 9.586 10.988 -2.316 -0.269 0.296 C15 7Z9 1 7Z9 C17 C2 C 0 1 Y N N 36.479 7.719 10.877 -4.316 -1.423 -0.324 C17 7Z9 2 7Z9 C20 C3 C 0 1 Y N N 34.085 8.902 10.175 -1.973 -0.238 -1.056 C20 7Z9 3 7Z9 C19 C4 C 0 1 Y N N 34.411 7.641 9.775 -2.827 -0.809 -1.977 C19 7Z9 4 7Z9 C11 C5 C 0 1 N N N 37.289 12.617 10.636 1.292 -1.122 0.784 C11 7Z9 5 7Z9 C16 C6 C 0 1 Y N N 36.207 8.991 11.337 -3.516 -0.880 0.660 C16 7Z9 6 7Z9 C1 C7 C 0 1 N N N 34.523 10.877 14.503 -1.141 3.236 0.343 C1 7Z9 7 7Z9 C2 C8 C 0 1 Y N N 35.776 11.516 14.024 0.051 2.358 0.061 C2 7Z9 8 7Z9 C3 C9 C 0 1 Y N N 35.894 11.761 12.652 0.085 1.062 0.557 C3 7Z9 9 7Z9 C4 C10 C 0 1 Y N N 37.097 12.338 12.124 1.199 0.254 0.289 C4 7Z9 10 7Z9 C5 C11 C 0 1 Y N N 38.080 12.705 12.975 2.271 0.763 -0.480 C5 7Z9 11 7Z9 C6 C12 C 0 1 Y N N 37.972 12.489 14.395 2.208 2.070 -0.964 C6 7Z9 12 7Z9 C7 C13 C 0 1 Y N N 36.798 11.892 14.886 1.105 2.852 -0.690 C7 7Z9 13 7Z9 N8 N1 N 0 1 N N N 39.273 13.294 12.476 3.339 -0.034 -0.728 N8 7Z9 14 7Z9 C9 C14 C 0 1 N N N 39.447 13.532 11.126 3.398 -1.260 -0.273 C9 7Z9 15 7Z9 N10 N2 N 0 1 N N N 38.444 13.118 10.191 2.406 -1.825 0.475 N10 7Z9 16 7Z9 O12 O1 O 0 1 N N N 36.481 12.379 9.786 0.402 -1.613 1.455 O12 7Z9 17 7Z9 N13 N3 N 0 1 N N N 40.582 14.129 10.551 4.509 -2.012 -0.562 N13 7Z9 18 7Z9 S14 S1 S 0 1 N N N 34.549 11.189 11.596 -1.257 0.440 1.513 S14 7Z9 19 7Z9 N18 N4 N 0 1 Y N N 35.590 7.072 10.110 -3.954 -1.378 -1.592 N18 7Z9 20 7Z9 H1 H1 H 0 1 N N N 37.413 7.242 11.136 -5.247 -1.898 -0.051 H1 7Z9 21 7Z9 H2 H2 H 0 1 N N N 33.155 9.358 9.868 -1.052 0.226 -1.378 H2 7Z9 22 7Z9 H3 H3 H 0 1 N N N 33.709 7.082 9.175 -2.570 -0.790 -3.025 H3 7Z9 23 7Z9 H4 H4 H 0 1 N N N 36.921 9.519 11.952 -3.814 -0.927 1.696 H4 7Z9 24 7Z9 H5 H5 H 0 1 N N N 34.644 9.784 14.501 -1.882 3.108 -0.447 H5 7Z9 25 7Z9 H6 H6 H 0 1 N N N 34.304 11.220 15.525 -1.580 2.955 1.300 H6 7Z9 26 7Z9 H7 H7 H 0 1 N N N 33.692 11.155 13.838 -0.825 4.278 0.379 H7 7Z9 27 7Z9 H8 H8 H 0 1 N N N 38.770 12.777 15.063 3.021 2.470 -1.551 H8 7Z9 28 7Z9 H9 H9 H 0 1 N N N 36.689 11.724 15.947 1.062 3.862 -1.069 H9 7Z9 29 7Z9 H10 H10 H 0 1 N N N 38.608 13.204 9.208 2.501 -2.738 0.788 H10 7Z9 30 7Z9 H11 H11 H 0 1 N N N 41.344 14.417 11.131 5.227 -1.632 -1.092 H11 7Z9 31 7Z9 H12 H12 H 0 1 N N N 40.628 14.265 9.561 4.576 -2.923 -0.236 H12 7Z9 32 # # 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 7Z9 C19 N18 DOUB Y N 1 7Z9 C19 C20 SING Y N 2 7Z9 O12 C11 DOUB N N 3 7Z9 N18 C17 SING Y N 4 7Z9 C20 C15 DOUB Y N 5 7Z9 N10 C11 SING N N 6 7Z9 N10 C9 SING N N 7 7Z9 N13 C9 SING N N 8 7Z9 C11 C4 SING N N 9 7Z9 C17 C16 DOUB Y N 10 7Z9 C15 C16 SING Y N 11 7Z9 C15 S14 SING N N 12 7Z9 C9 N8 DOUB N N 13 7Z9 S14 C3 SING N N 14 7Z9 C4 C3 DOUB Y N 15 7Z9 C4 C5 SING Y N 16 7Z9 N8 C5 SING N N 17 7Z9 C3 C2 SING Y N 18 7Z9 C5 C6 DOUB Y N 19 7Z9 C2 C1 SING N N 20 7Z9 C2 C7 DOUB Y N 21 7Z9 C6 C7 SING Y N 22 7Z9 C17 H1 SING N N 23 7Z9 C20 H2 SING N N 24 7Z9 C19 H3 SING N N 25 7Z9 C16 H4 SING N N 26 7Z9 C1 H5 SING N N 27 7Z9 C1 H6 SING N N 28 7Z9 C1 H7 SING N N 29 7Z9 C6 H8 SING N N 30 7Z9 C7 H9 SING N N 31 7Z9 N10 H10 SING N N 32 7Z9 N13 H11 SING N N 33 7Z9 N13 H12 SING N N 34 # # 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 7Z9 InChI InChI 1.03 "InChI=1S/C14H12N4OS/c1-8-2-3-10-11(13(19)18-14(15)17-10)12(8)20-9-4-6-16-7-5-9/h2-7H,1H3,(H3,15,17,18,19)" 7Z9 InChIKey InChI 1.03 XHWRWCSCBDLOLM-UHFFFAOYSA-N 7Z9 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3" 7Z9 SMILES CACTVS 3.385 "Cc1ccc2N=C(N)NC(=O)c2c1Sc3ccncc3" 7Z9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N" 7Z9 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1Sc3ccncc3)C(=O)NC(=N2)N" # _pdbx_chem_comp_identifier.comp_id 7Z9 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-azanyl-6-methyl-5-pyridin-4-ylsulfanyl-3~{H}-quinazolin-4-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7Z9 "Create component" 2017-02-23 PDBJ 7Z9 "Initial release" 2017-06-28 RCSB 7Z9 "Modify synonyms" 2021-03-13 RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 7Z9 Nolatrexed PDB ? 2 7Z9 "2-Amino-6-methyl-5-(4-pyridylthio)-1H-quinazolin-4-one" PDB ? ##