data_4QG # _chem_comp.id 4QG _chem_comp.name "4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H11 Cl N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-05-08 _chem_comp.pdbx_modified_date 2016-09-30 _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 298.724 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4QG _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 4ZP5 _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 4QG C7 C1 C 0 1 Y N N 75.740 52.208 18.496 -1.324 -0.838 0.009 C7 4QG 1 4QG C6 C2 C 0 1 Y N N 74.355 49.764 21.586 3.288 -1.380 -0.003 C6 4QG 2 4QG C9 C3 C 0 1 Y N N 72.943 51.085 23.595 3.878 1.339 0.007 C9 4QG 3 4QG C13 C4 C 0 1 Y N N 77.210 53.013 16.627 -3.015 0.990 0.014 C13 4QG 4 4QG C20 C5 C 0 1 Y N N 78.794 51.490 15.636 -5.357 0.490 -0.005 C20 4QG 5 4QG C8 C6 C 0 1 Y N N 74.850 53.238 18.638 -0.897 -2.132 0.003 C8 4QG 6 4QG C16 C7 C 0 1 Y N N 78.214 52.752 15.706 -4.327 1.415 0.008 C16 4QG 7 4QG C1 C8 C 0 1 Y N N 74.522 51.837 20.257 0.852 -0.870 0.004 C1 4QG 8 4QG C2 C9 C 0 1 Y N N 74.041 51.131 21.458 2.261 -0.432 0.003 C2 4QG 9 4QG O3 O1 O 0 1 Y N N 75.523 51.354 19.510 -0.221 -0.059 0.009 O3 4QG 10 4QG N4 N1 N 0 1 Y N N 74.123 52.985 19.740 0.439 -2.118 0.000 N4 4QG 11 4QG C5 C10 C 0 1 Y N N 73.342 51.788 22.480 2.569 0.932 0.007 C5 4QG 12 4QG C10 C11 C 0 1 Y N N 73.966 49.065 22.701 4.597 -0.972 -0.004 C10 4QG 13 4QG C11 C12 C 0 1 Y N N 76.778 51.983 17.472 -2.727 -0.376 0.008 C11 4QG 14 4QG C12 C13 C 0 1 Y N N 73.254 49.718 23.717 4.905 0.391 -0.004 C12 4QG 15 4QG C14 C14 C 0 1 Y N N 77.379 50.714 17.404 -3.770 -1.304 0.001 C14 4QG 16 4QG C15 C15 C 0 1 N N N 72.868 48.961 24.929 6.315 0.830 -0.006 C15 4QG 17 4QG C17 C16 C 0 1 Y N N 78.378 50.470 16.482 -5.078 -0.866 -0.001 C17 4QG 18 4QG N18 N2 N 0 1 N N N 72.808 49.595 26.117 7.305 -0.084 -0.016 N18 4QG 19 4QG O19 O2 O 0 1 N N N 72.651 47.765 24.865 6.582 2.016 0.003 O19 4QG 20 4QG CL21 CL1 CL 0 0 N N N 80.059 51.183 14.491 -7.006 1.033 -0.013 CL21 4QG 21 4QG H1 H1 H 0 1 N N N 74.905 49.263 20.803 3.051 -2.433 -0.002 H1 4QG 22 4QG H2 H2 H 0 1 N N N 72.390 51.584 24.377 4.115 2.393 0.006 H2 4QG 23 4QG H3 H3 H 0 1 N N N 76.768 53.996 16.691 -2.212 1.712 0.020 H3 4QG 24 4QG H4 H4 H 0 1 N N N 74.750 54.094 17.987 -1.525 -3.010 0.002 H4 4QG 25 4QG H5 H5 H 0 1 N N N 78.547 53.534 15.039 -4.551 2.472 0.013 H5 4QG 26 4QG H6 H6 H 0 1 N N N 73.117 52.841 22.393 1.775 1.664 0.012 H6 4QG 27 4QG H7 H7 H 0 1 N N N 74.207 48.017 22.795 5.391 -1.704 -0.004 H7 4QG 28 4QG H8 H8 H 0 1 N N N 77.059 49.929 18.073 -3.554 -2.362 -0.005 H8 4QG 29 4QG H9 H9 H 0 1 N N N 78.833 49.492 16.419 -5.886 -1.583 -0.011 H9 4QG 30 4QG H10 H10 H 0 1 N N N 72.585 49.083 26.946 7.092 -1.030 -0.023 H10 4QG 31 4QG H11 H11 H 0 1 N N N 72.986 50.578 26.169 8.232 0.205 -0.017 H11 4QG 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 4QG CL21 C20 SING N N 1 4QG C20 C16 DOUB Y N 2 4QG C20 C17 SING Y N 3 4QG C16 C13 SING Y N 4 4QG C17 C14 DOUB Y N 5 4QG C13 C11 DOUB Y N 6 4QG C14 C11 SING Y N 7 4QG C11 C7 SING N N 8 4QG C7 C8 DOUB Y N 9 4QG C7 O3 SING Y N 10 4QG C8 N4 SING Y N 11 4QG O3 C1 SING Y N 12 4QG N4 C1 DOUB Y N 13 4QG C1 C2 SING N N 14 4QG C2 C6 DOUB Y N 15 4QG C2 C5 SING Y N 16 4QG C6 C10 SING Y N 17 4QG C5 C9 DOUB Y N 18 4QG C10 C12 DOUB Y N 19 4QG C9 C12 SING Y N 20 4QG C12 C15 SING N N 21 4QG O19 C15 DOUB N N 22 4QG C15 N18 SING N N 23 4QG C6 H1 SING N N 24 4QG C9 H2 SING N N 25 4QG C13 H3 SING N N 26 4QG C8 H4 SING N N 27 4QG C16 H5 SING N N 28 4QG C5 H6 SING N N 29 4QG C10 H7 SING N N 30 4QG C14 H8 SING N N 31 4QG C17 H9 SING N N 32 4QG N18 H10 SING N N 33 4QG N18 H11 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 4QG SMILES ACDLabs 12.01 "c2(cnc(c1ccc(cc1)C(N)=O)o2)c3ccc(cc3)Cl" 4QG InChI InChI 1.03 "InChI=1S/C16H11ClN2O2/c17-13-7-5-10(6-8-13)14-9-19-16(21-14)12-3-1-11(2-4-12)15(18)20/h1-9H,(H2,18,20)" 4QG InChIKey InChI 1.03 DXIZWXGKFCRUNM-UHFFFAOYSA-N 4QG SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3" 4QG SMILES CACTVS 3.385 "NC(=O)c1ccc(cc1)c2oc(cn2)c3ccc(Cl)cc3" 4QG SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ncc(o2)c3ccc(cc3)Cl)C(=O)N" 4QG SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1c2ncc(o2)c3ccc(cc3)Cl)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 4QG "SYSTEMATIC NAME" ACDLabs 12.01 "4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide" 4QG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4QG "Create component" 2015-05-08 RCSB 4QG "Initial release" 2016-10-05 RCSB #