data_M3W # _chem_comp.id M3W _chem_comp.name "8-METHYL-2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-20 _chem_comp.pdbx_modified_date 2016-04-08 _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 250.295 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M3W _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 4UFY _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 M3W CAD CAD C 0 1 Y N N -55.241 -43.663 19.416 -2.276 -1.178 -0.000 CAD M3W 1 M3W CAC CAC C 0 1 Y N N -54.965 -43.671 20.785 -3.641 -1.381 -0.000 CAC M3W 2 M3W CAB CAB C 0 1 Y N N -53.989 -42.844 21.324 -4.505 -0.301 0.000 CAB M3W 3 M3W CAA CAA C 0 1 N N N -53.731 -42.900 22.704 -5.994 -0.531 -0.000 CAA M3W 4 M3W CAG CAG C 0 1 Y N N -53.297 -41.979 20.471 -4.008 0.990 0.001 CAG M3W 5 M3W CAF CAF C 0 1 Y N N -53.579 -41.951 19.119 -2.645 1.208 0.002 CAF M3W 6 M3W CAE CAE C 0 1 Y N N -54.581 -42.784 18.558 -1.768 0.123 0.000 CAE M3W 7 M3W CAH CAH C 0 1 N N N -54.864 -42.844 17.176 -0.307 0.349 0.001 CAH M3W 8 M3W NAI NAI N 0 1 N N N -55.745 -43.775 16.690 0.484 -0.693 0.000 NAI M3W 9 M3W CAJ CAJ C 0 1 Y N N -55.982 -43.874 15.344 1.826 -0.562 -0.000 CAJ M3W 10 M3W CAO CAO C 0 1 Y N N -56.910 -44.831 14.867 2.670 -1.677 -0.000 CAO M3W 11 M3W CAP CAP C 0 1 N N N -57.627 -45.690 15.740 2.086 -3.066 -0.001 CAP M3W 12 M3W CAN CAN C 0 1 Y N N -57.139 -44.942 13.487 4.025 -1.503 0.000 CAN M3W 13 M3W CAM CAM C 0 1 Y N N -56.439 -44.112 12.606 4.582 -0.231 0.001 CAM M3W 14 M3W CAL CAL C 0 1 Y N N -55.540 -43.152 13.070 3.777 0.887 0.001 CAL M3W 15 M3W CAK CAK C 0 1 Y N N -55.295 -43.032 14.429 2.392 0.734 0.000 CAK M3W 16 M3W CAQ CAQ C 0 1 N N N -54.389 -42.078 14.890 1.483 1.889 0.001 CAQ M3W 17 M3W OAR OAR O 0 1 N N N -53.777 -41.302 14.151 1.910 3.029 0.000 OAR M3W 18 M3W NAS NAS N 0 1 N N N -54.152 -42.022 16.264 0.153 1.637 -0.004 NAS M3W 19 M3W HAD HAD H 0 1 N N N -55.975 -44.347 19.017 -1.603 -2.022 0.003 HAD M3W 20 M3W HAC HAC H 0 1 N N N -55.520 -44.331 21.435 -4.035 -2.387 -0.001 HAC M3W 21 M3W HAA1 HAA1 H 0 0 N N N -52.950 -43.649 22.901 -6.353 -0.587 1.028 HAA1 M3W 22 M3W HAA2 HAA2 H 0 0 N N N -53.391 -41.914 23.054 -6.489 0.293 -0.514 HAA2 M3W 23 M3W HAA3 HAA3 H 0 0 N N N -54.651 -43.181 23.238 -6.217 -1.466 -0.514 HAA3 M3W 24 M3W HAG HAG H 0 1 N N N -52.535 -41.327 20.873 -4.687 1.830 0.002 HAG M3W 25 M3W HAF HAF H 0 1 N N N -53.026 -41.282 18.477 -2.259 2.217 0.002 HAF M3W 26 M3W HAS HAS H 0 1 N N N -53.464 -41.387 16.615 -0.477 2.374 -0.008 HAS M3W 27 M3W HAP1 HAP1 H 0 0 N N N -58.571 -45.209 16.034 1.946 -3.401 -1.029 HAP1 M3W 28 M3W HAP2 HAP2 H 0 0 N N N -57.843 -46.638 15.226 2.765 -3.746 0.513 HAP2 M3W 29 M3W HAP3 HAP3 H 0 0 N N N -57.022 -45.889 16.637 1.124 -3.056 0.513 HAP3 M3W 30 M3W HAN HAN H 0 1 N N N -57.850 -45.662 13.109 4.672 -2.368 0.000 HAN M3W 31 M3W HAM HAM H 0 1 N N N -56.598 -44.217 11.543 5.656 -0.117 0.002 HAM M3W 32 M3W HAL HAL H 0 1 N N N -55.035 -42.502 12.371 4.216 1.875 0.001 HAL M3W 33 # 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 M3W CAD CAC SING Y N 1 M3W CAD CAE DOUB Y N 2 M3W CAC CAB DOUB Y N 3 M3W CAB CAA SING N N 4 M3W CAB CAG SING Y N 5 M3W CAG CAF DOUB Y N 6 M3W CAF CAE SING Y N 7 M3W CAE CAH SING N N 8 M3W CAH NAI DOUB N N 9 M3W CAH NAS SING N N 10 M3W NAI CAJ SING N N 11 M3W CAJ CAO SING Y N 12 M3W CAJ CAK DOUB Y N 13 M3W CAO CAP SING N N 14 M3W CAO CAN DOUB Y N 15 M3W CAN CAM SING Y N 16 M3W CAM CAL DOUB Y N 17 M3W CAL CAK SING Y N 18 M3W CAK CAQ SING N N 19 M3W CAQ OAR DOUB N N 20 M3W CAQ NAS SING N N 21 M3W CAD HAD SING N N 22 M3W CAC HAC SING N N 23 M3W CAA HAA1 SING N N 24 M3W CAA HAA2 SING N N 25 M3W CAA HAA3 SING N N 26 M3W CAG HAG SING N N 27 M3W CAF HAF SING N N 28 M3W NAS HAS SING N N 29 M3W CAP HAP1 SING N N 30 M3W CAP HAP2 SING N N 31 M3W CAP HAP3 SING N N 32 M3W CAN HAN SING N N 33 M3W CAM HAM SING N N 34 M3W CAL HAL SING N N 35 # 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 M3W InChI InChI 1.03 "InChI=1S/C16H14N2O/c1-10-6-8-12(9-7-10)15-17-14-11(2)4-3-5-13(14)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)" M3W InChIKey InChI 1.03 VKQCBCMAFAIWOE-UHFFFAOYSA-N M3W SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2" M3W SMILES CACTVS 3.385 "Cc1ccc(cc1)C2=Nc3c(C)cccc3C(=O)N2" M3W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C" M3W SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)C2=Nc3c(cccc3C(=O)N2)C" # 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 M3W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "8-methyl-2-(4-methylphenyl)-3H-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 M3W "Create component" 2015-03-20 EBI M3W "Initial release" 2016-04-13 RCSB #