data_GZQ # _chem_comp.id GZQ _chem_comp.name "~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H9 Cl2 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-27 _chem_comp.pdbx_modified_date 2019-02-22 _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 218.080 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GZQ _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 6I0Z _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 GZQ C4 C1 C 0 1 Y N N 29.406 24.920 26.991 1.569 0.862 -0.077 C4 GZQ 1 GZQ C5 C2 C 0 1 Y N N 28.095 24.620 27.383 0.197 0.805 0.078 C5 GZQ 2 GZQ C6 C3 C 0 1 Y N N 27.128 25.590 27.446 -0.423 -0.414 0.327 C6 GZQ 3 GZQ C7 C4 C 0 1 N N N 24.913 24.684 26.892 -2.407 -0.318 1.815 C7 GZQ 4 GZQ C8 C5 C 0 1 N N N 25.410 25.640 29.071 -2.604 -0.676 -0.587 C8 GZQ 5 GZQ C9 C6 C 0 1 N N N 26.416 26.271 30.068 -4.100 -0.741 -0.418 C9 GZQ 6 GZQ C3 C7 C 0 1 Y N N 27.461 26.880 27.098 0.339 -1.570 0.421 C3 GZQ 7 GZQ CL2 CL1 CL 0 0 N N N 27.777 23.023 27.785 -0.751 2.255 -0.039 CL2 GZQ 8 GZQ C1 C8 C 0 1 Y N N 29.721 26.222 26.636 2.325 -0.295 0.011 C1 GZQ 9 GZQ CL1 CL2 CL 0 0 N N N 31.415 26.635 26.152 4.048 -0.220 -0.183 CL1 GZQ 10 GZQ C2 C9 C 0 1 Y N N 28.747 27.199 26.684 1.710 -1.508 0.265 C2 GZQ 11 GZQ N N1 N 0 1 N N N 25.877 25.297 27.839 -1.813 -0.474 0.485 N GZQ 12 GZQ O O1 O 0 1 N N N 24.251 25.452 29.429 -2.112 -0.805 -1.688 O GZQ 13 GZQ H1 H1 H 0 1 N N N 30.160 24.148 26.966 2.052 1.808 -0.270 H1 GZQ 14 GZQ H2 H2 H 0 1 N N N 23.951 24.523 27.400 -2.615 0.736 1.999 H2 GZQ 15 GZQ H3 H3 H 0 1 N N N 24.766 25.355 26.033 -3.335 -0.887 1.867 H3 GZQ 16 GZQ H4 H4 H 0 1 N N N 25.308 23.720 26.540 -1.712 -0.688 2.569 H4 GZQ 17 GZQ H5 H5 H 0 1 N N N 25.909 26.474 31.023 -4.569 -0.909 -1.387 H5 GZQ 18 GZQ H6 H6 H 0 1 N N N 27.250 25.574 30.237 -4.354 -1.560 0.255 H6 GZQ 19 GZQ H7 H7 H 0 1 N N N 26.803 27.212 29.651 -4.459 0.198 0.002 H7 GZQ 20 GZQ H8 H8 H 0 1 N N N 26.711 27.655 27.148 -0.140 -2.519 0.615 H8 GZQ 21 GZQ H9 H9 H 0 1 N N N 28.986 28.213 26.399 2.302 -2.409 0.333 H9 GZQ 22 # # 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 GZQ CL1 C1 SING N N 1 GZQ C1 C2 DOUB Y N 2 GZQ C1 C4 SING Y N 3 GZQ C2 C3 SING Y N 4 GZQ C7 N SING N N 5 GZQ C4 C5 DOUB Y N 6 GZQ C3 C6 DOUB Y N 7 GZQ C5 C6 SING Y N 8 GZQ C5 CL2 SING N N 9 GZQ C6 N SING N N 10 GZQ N C8 SING N N 11 GZQ C8 O DOUB N N 12 GZQ C8 C9 SING N N 13 GZQ C4 H1 SING N N 14 GZQ C7 H2 SING N N 15 GZQ C7 H3 SING N N 16 GZQ C7 H4 SING N N 17 GZQ C9 H5 SING N N 18 GZQ C9 H6 SING N N 19 GZQ C9 H7 SING N N 20 GZQ C3 H8 SING N N 21 GZQ C2 H9 SING N N 22 # # 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 GZQ InChI InChI 1.03 "InChI=1S/C9H9Cl2NO/c1-6(13)12(2)9-4-3-7(10)5-8(9)11/h3-5H,1-2H3" GZQ InChIKey InChI 1.03 NVSSRRQIUAFBIU-UHFFFAOYSA-N GZQ SMILES_CANONICAL CACTVS 3.385 "CN(C(C)=O)c1ccc(Cl)cc1Cl" GZQ SMILES CACTVS 3.385 "CN(C(C)=O)c1ccc(Cl)cc1Cl" GZQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N(C)c1ccc(cc1Cl)Cl" GZQ SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)N(C)c1ccc(cc1Cl)Cl" # _pdbx_chem_comp_identifier.comp_id GZQ _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 "~{N}-(2,4-dichlorophenyl)-~{N}-methyl-ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GZQ "Create component" 2018-10-27 EBI GZQ "Initial release" 2019-02-27 RCSB ##