data_7N3 # _chem_comp.id 7N3 _chem_comp.name "2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H12 N4 O3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-01 _chem_comp.pdbx_modified_date 2017-09-01 _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 360.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7N3 _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 5WQJ _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 7N3 O2 O1 O 0 1 N N N 9.971 0.360 27.719 -5.918 1.971 0.005 O2 7N3 1 7N3 C2 C1 C 0 1 N N N 9.894 1.494 27.254 -4.925 1.266 0.005 C2 7N3 2 7N3 C1 C2 C 0 1 Y N N 9.297 1.656 25.924 -5.031 -0.199 0.001 C1 7N3 3 7N3 C6 C3 C 0 1 Y N N 8.813 0.639 25.080 -6.265 -0.847 -0.004 C6 7N3 4 7N3 C7 C4 C 0 1 Y N N 8.291 0.935 23.829 -6.310 -2.223 -0.008 C7 7N3 5 7N3 C5 C5 C 0 1 Y N N 8.303 2.239 23.400 -5.138 -2.969 -0.008 C5 7N3 6 7N3 C4 C6 C 0 1 Y N N 8.734 3.277 24.169 -3.909 -2.350 -0.004 C4 7N3 7 7N3 C C7 C 0 1 Y N N 9.269 3.030 25.403 -3.836 -0.955 0.001 C 7N3 8 7N3 N1 N1 N 0 1 N N N 10.293 2.581 27.879 -3.684 1.805 0.004 N1 7N3 9 7N3 C3 C8 C 0 1 N N N 10.257 3.796 27.342 -2.579 1.001 0.003 C3 7N3 10 7N3 N N2 N 0 1 N N N 9.717 4.075 26.146 -2.647 -0.307 0.006 N 7N3 11 7N3 S S1 S 0 1 N N N 10.754 5.100 28.380 -0.989 1.760 0.001 S 7N3 12 7N3 C8 C9 C 0 1 N N N 10.939 6.424 27.238 0.062 0.286 0.001 C8 7N3 13 7N3 C9 C10 C 0 1 N N N 12.294 6.442 26.549 1.510 0.702 -0.001 C9 7N3 14 7N3 O O2 O 0 1 N N N 13.326 6.079 27.075 1.803 1.879 -0.002 O 7N3 15 7N3 N2 N3 N 0 1 N N N 12.290 6.913 25.310 2.480 -0.234 -0.000 N2 7N3 16 7N3 C10 C11 C 0 1 Y N N 13.461 7.084 24.657 3.813 0.149 -0.002 C10 7N3 17 7N3 S1 S2 S 0 1 Y N N 15.070 6.718 25.146 4.358 1.764 -0.004 S1 7N3 18 7N3 C12 C12 C 0 1 Y N N 15.729 7.391 23.679 6.043 1.278 -0.006 C12 7N3 19 7N3 C11 C13 C 0 1 Y N N 14.776 7.915 22.817 6.152 -0.043 -0.005 C11 7N3 20 7N3 C13 C14 C 0 1 Y N N 13.496 7.781 23.354 4.874 -0.719 0.003 C13 7N3 21 7N3 C14 C15 C 0 1 N N N 12.246 8.249 22.728 4.727 -2.178 0.006 C14 7N3 22 7N3 O1 O3 O 0 1 N N N 11.183 8.165 23.306 3.618 -2.679 0.013 O1 7N3 23 7N3 N3 N4 N 0 1 N N N 12.319 8.893 21.559 5.822 -2.965 -0.000 N3 7N3 24 7N3 H1 H1 H 0 1 N N N 8.848 -0.388 25.411 -7.180 -0.273 -0.004 H1 7N3 25 7N3 H2 H2 H 0 1 N N N 7.883 0.154 23.204 -7.265 -2.728 -0.011 H2 7N3 26 7N3 H3 H3 H 0 1 N N N 7.953 2.453 22.401 -5.192 -4.048 -0.011 H3 7N3 27 7N3 H4 H4 H 0 1 N N N 8.654 4.291 23.806 -3.004 -2.941 -0.004 H4 7N3 28 7N3 H6 H6 H 0 1 N N N 10.811 7.373 27.780 -0.144 -0.307 0.892 H6 7N3 29 7N3 H7 H7 H 0 1 N N N 10.158 6.333 26.469 -0.146 -0.309 -0.888 H7 7N3 30 7N3 H8 H8 H 0 1 N N N 11.426 7.140 24.861 2.246 -1.175 0.001 H8 7N3 31 7N3 H9 H9 H 0 1 N N N 16.787 7.399 23.460 6.879 1.962 -0.008 H9 7N3 32 7N3 H10 H10 H 0 1 N N N 14.996 8.365 21.860 7.100 -0.562 -0.002 H10 7N3 33 7N3 H11 H11 H 0 1 N N N 11.498 9.304 21.163 5.725 -3.930 0.002 H11 7N3 34 7N3 H12 H12 H 0 1 N N N 13.194 8.963 21.081 6.706 -2.566 -0.006 H12 7N3 35 7N3 H5 H5 H 0 1 N N N 10.643 2.487 28.811 -3.577 2.769 0.002 H5 7N3 36 # 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 7N3 N3 C14 SING N N 1 7N3 C14 O1 DOUB N N 2 7N3 C14 C13 SING N N 3 7N3 C11 C13 SING Y N 4 7N3 C11 C12 DOUB Y N 5 7N3 C13 C10 DOUB Y N 6 7N3 C5 C7 DOUB Y N 7 7N3 C5 C4 SING Y N 8 7N3 C12 S1 SING Y N 9 7N3 C7 C6 SING Y N 10 7N3 C4 C DOUB Y N 11 7N3 C10 S1 SING Y N 12 7N3 C10 N2 SING N N 13 7N3 C6 C1 DOUB Y N 14 7N3 N2 C9 SING N N 15 7N3 C C1 SING Y N 16 7N3 C N SING N N 17 7N3 C1 C2 SING N N 18 7N3 N C3 DOUB N N 19 7N3 C9 O DOUB N N 20 7N3 C9 C8 SING N N 21 7N3 C8 S SING N N 22 7N3 C2 O2 DOUB N N 23 7N3 C2 N1 SING N N 24 7N3 C3 N1 SING N N 25 7N3 C3 S SING N N 26 7N3 C6 H1 SING N N 27 7N3 C7 H2 SING N N 28 7N3 C5 H3 SING N N 29 7N3 C4 H4 SING N N 30 7N3 C8 H6 SING N N 31 7N3 C8 H7 SING N N 32 7N3 N2 H8 SING N N 33 7N3 C12 H9 SING N N 34 7N3 C11 H10 SING N N 35 7N3 N3 H11 SING N N 36 7N3 N3 H12 SING N N 37 7N3 N1 H5 SING N N 38 # 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 7N3 InChI InChI 1.03 "InChI=1S/C15H12N4O3S2/c16-12(21)9-5-6-23-14(9)18-11(20)7-24-15-17-10-4-2-1-3-8(10)13(22)19-15/h1-6H,7H2,(H2,16,21)(H,18,20)(H,17,19,22)" 7N3 InChIKey InChI 1.03 ZSLPDQIUTTUTDY-UHFFFAOYSA-N 7N3 SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2" 7N3 SMILES CACTVS 3.385 "NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2" 7N3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N" 7N3 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)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 7N3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-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 7N3 "Create component" 2016-12-01 PDBJ 7N3 "Initial release" 2017-09-06 RCSB #