data_W77 # _chem_comp.id W77 _chem_comp.name "2,4-dichloro-N-(pyridin-3-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-26 _chem_comp.pdbx_modified_date 2016-04-29 _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 267.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W77 _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 5fz1 _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 W77 C C C 0 1 Y N N 86.936 66.560 13.562 -4.835 0.726 -0.497 C W77 1 W77 N N N 0 1 Y N N 85.084 66.818 12.072 -5.065 -1.361 0.558 N W77 2 W77 O O O 0 1 N N N 87.993 62.576 13.012 -1.088 1.273 0.032 O W77 3 W77 CL CL CL 0 0 N N N 89.180 60.522 11.377 1.102 2.554 0.213 CL W77 4 W77 C1 C1 C 0 1 Y N N 86.954 65.197 13.331 -3.468 0.534 -0.604 C1 W77 5 W77 N1 N1 N 0 1 N N N 86.007 63.265 12.126 -1.549 -0.888 -0.191 N1 W77 6 W77 CL1 CL1 CL 0 0 N N N 85.540 56.597 11.304 5.207 -0.949 -0.009 CL1 W77 7 W77 C2 C2 C 0 1 Y N N 86.036 64.643 12.450 -2.925 -0.648 -0.106 C2 W77 8 W77 C3 C3 C 0 1 Y N N 85.123 65.499 11.850 -3.769 -1.584 0.476 C3 W77 9 W77 C4 C4 C 0 1 Y N N 85.988 67.325 12.915 -5.609 -0.250 0.102 C4 W77 10 W77 C5 C5 C 0 1 N N N 86.932 62.325 12.439 -0.678 0.133 -0.068 C5 W77 11 W77 C6 C6 C 0 1 Y N N 86.583 60.920 12.071 0.775 -0.133 -0.053 C6 W77 12 W77 C7 C7 C 0 1 Y N N 85.284 60.446 12.283 1.249 -1.442 -0.168 C7 W77 13 W77 C8 C8 C 0 1 Y N N 84.954 59.127 12.032 2.605 -1.685 -0.154 C8 W77 14 W77 C9 C9 C 0 1 Y N N 85.925 58.277 11.550 3.499 -0.634 -0.026 C9 W77 15 W77 C10 C10 C 0 1 Y N N 87.210 58.709 11.298 3.037 0.666 0.088 C10 W77 16 W77 C11 C11 C 0 1 Y N N 87.526 60.022 11.578 1.681 0.923 0.069 C11 W77 17 W77 H H H 0 1 N N N 87.648 67.016 14.234 -5.291 1.631 -0.872 H W77 18 W77 H1 H1 H 0 1 N N N 87.676 64.569 13.832 -2.838 1.282 -1.064 H1 W77 19 W77 HN1 HN1 H 0 1 N N N 85.213 62.949 11.607 -1.222 -1.789 -0.339 HN1 W77 20 W77 H3 H3 H 0 1 N N N 84.403 65.076 11.165 -3.360 -2.506 0.862 H3 W77 21 W77 H4 H4 H 0 1 N N N 85.976 68.389 13.099 -6.676 -0.105 0.188 H4 W77 22 W77 H7 H7 H 0 1 N N N 84.526 61.122 12.649 0.553 -2.263 -0.267 H7 W77 23 W77 H8 H8 H 0 1 N N N 83.951 58.769 12.211 2.973 -2.697 -0.242 H8 W77 24 W77 H10 H10 H 0 1 N N N 87.950 58.036 10.892 3.739 1.481 0.188 H10 W77 25 # 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 W77 C4 C DOUB Y N 1 W77 C1 C SING Y N 2 W77 C H SING N N 3 W77 C3 N DOUB Y N 4 W77 N C4 SING Y N 5 W77 C5 O DOUB N N 6 W77 CL C11 SING N N 7 W77 C2 C1 DOUB Y N 8 W77 C1 H1 SING N N 9 W77 N1 C5 SING N N 10 W77 N1 C2 SING N N 11 W77 N1 HN1 SING N N 12 W77 CL1 C9 SING N N 13 W77 C3 C2 SING Y N 14 W77 C3 H3 SING N N 15 W77 C4 H4 SING N N 16 W77 C6 C5 SING N N 17 W77 C11 C6 DOUB Y N 18 W77 C6 C7 SING Y N 19 W77 C8 C7 DOUB Y N 20 W77 C7 H7 SING N N 21 W77 C9 C8 SING Y N 22 W77 C8 H8 SING N N 23 W77 C10 C9 DOUB Y N 24 W77 C10 C11 SING Y N 25 W77 C10 H10 SING N N 26 # 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 W77 SMILES ACDLabs 12.01 "c2cc(NC(=O)c1ccc(Cl)cc1Cl)cnc2" W77 InChI InChI 1.03 "InChI=1S/C12H8Cl2N2O/c13-8-3-4-10(11(14)6-8)12(17)16-9-2-1-5-15-7-9/h1-7H,(H,16,17)" W77 InChIKey InChI 1.03 RQQYPUUCNNBJEH-UHFFFAOYSA-N W77 SMILES_CANONICAL CACTVS 3.385 "Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2" W77 SMILES CACTVS 3.385 "Clc1ccc(c(Cl)c1)C(=O)Nc2cccnc2" W77 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)NC(=O)c2ccc(cc2Cl)Cl" W77 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)NC(=O)c2ccc(cc2Cl)Cl" # 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 W77 "SYSTEMATIC NAME" ACDLabs 12.01 "2,4-dichloro-N-(pyridin-3-yl)benzamide" W77 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,4-bis(chloranyl)-N-pyridin-3-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 W77 "Create component" 2016-04-26 EBI W77 "Initial release" 2016-05-04 RCSB #