data_DJ6 # _chem_comp.id DJ6 _chem_comp.name "2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H6 Cl2 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-15 _chem_comp.pdbx_modified_date 2016-04-01 _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 273.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJ6 _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 5FZ0 _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 DJ6 C C C 0 1 Y N N 87.579 66.238 13.865 4.744 0.517 0.732 C DJ6 1 DJ6 N N N 0 1 Y N N 85.754 66.578 12.361 4.938 -1.449 -0.540 N DJ6 2 DJ6 O O O 0 1 N N N 88.744 62.326 12.779 1.115 1.406 -0.156 O DJ6 3 DJ6 S S S 0 1 Y N N 87.643 58.305 11.108 -3.324 0.669 -0.004 S DJ6 4 DJ6 CL CL CL 0 0 N N N 89.717 60.368 10.917 -1.225 2.872 -0.165 CL DJ6 5 DJ6 C1 C1 C 0 1 Y N N 87.606 64.891 13.556 3.363 0.420 0.693 C1 DJ6 6 DJ6 N1 N1 N 0 1 N N N 86.620 63.016 12.282 1.405 -0.794 -0.058 N1 DJ6 7 DJ6 CL1 CL1 CL 0 0 N N N 85.030 57.352 12.117 -3.940 -2.356 0.157 CL1 DJ6 8 DJ6 C2 C2 C 0 1 Y N N 86.695 64.386 12.637 2.795 -0.653 0.010 C2 DJ6 9 DJ6 C3 C3 C 0 1 Y N N 85.800 65.276 12.064 3.628 -1.579 -0.602 C3 DJ6 10 DJ6 C4 C4 C 0 1 Y N N 86.637 67.037 13.250 5.507 -0.445 0.098 C4 DJ6 11 DJ6 C5 C5 C 0 1 N N N 87.592 62.078 12.398 0.617 0.299 -0.090 C5 DJ6 12 DJ6 C6 C6 C 0 1 Y N N 87.199 60.680 12.041 -0.845 0.152 -0.045 C6 DJ6 13 DJ6 C7 C7 C 0 1 Y N N 86.025 59.911 12.304 -1.517 -1.125 0.035 C7 DJ6 14 DJ6 C8 C8 C 0 1 Y N N 86.144 58.636 11.879 -2.840 -1.016 0.064 C8 DJ6 15 DJ6 C9 C9 C 0 1 Y N N 88.138 59.931 11.403 -1.707 1.206 -0.073 C9 DJ6 16 DJ6 H H H 0 1 N N N 88.280 66.656 14.572 5.219 1.339 1.248 H DJ6 17 DJ6 H1 H1 H 0 1 N N N 88.328 64.238 14.024 2.742 1.158 1.180 H1 DJ6 18 DJ6 HN1 HN1 H 0 1 N N N 85.749 62.705 11.902 1.008 -1.679 -0.082 HN1 DJ6 19 DJ6 H3 H3 H 0 1 N N N 85.100 64.895 11.336 3.198 -2.416 -1.134 H3 DJ6 20 DJ6 H4 H4 H 0 1 N N N 86.613 68.087 13.501 6.585 -0.374 0.125 H4 DJ6 21 DJ6 H7 H7 H 0 1 N N N 85.143 60.305 12.788 -0.997 -2.071 0.066 H7 DJ6 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 DJ6 C C1 DOUB Y N 1 DJ6 C C4 SING Y N 2 DJ6 N C3 SING Y N 3 DJ6 N C4 DOUB Y N 4 DJ6 O C5 DOUB N N 5 DJ6 S C8 SING Y N 6 DJ6 S C9 SING Y N 7 DJ6 CL C9 SING N N 8 DJ6 C1 C2 SING Y N 9 DJ6 N1 C2 SING N N 10 DJ6 N1 C5 SING N N 11 DJ6 CL1 C8 SING N N 12 DJ6 C2 C3 DOUB Y N 13 DJ6 C5 C6 SING N N 14 DJ6 C6 C7 SING Y N 15 DJ6 C6 C9 DOUB Y N 16 DJ6 C7 C8 DOUB Y N 17 DJ6 C H SING N N 18 DJ6 C1 H1 SING N N 19 DJ6 N1 HN1 SING N N 20 DJ6 C3 H3 SING N N 21 DJ6 C4 H4 SING N N 22 DJ6 C7 H7 SING N N 23 # 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 DJ6 SMILES ACDLabs 12.01 "c2cc(NC(=O)c1cc(sc1Cl)Cl)cnc2" DJ6 InChI InChI 1.03 "InChI=1S/C10H6Cl2N2OS/c11-8-4-7(9(12)16-8)10(15)14-6-2-1-3-13-5-6/h1-5H,(H,14,15)" DJ6 InChIKey InChI 1.03 XUXVQIKOGRNZPD-UHFFFAOYSA-N DJ6 SMILES_CANONICAL CACTVS 3.385 "Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2" DJ6 SMILES CACTVS 3.385 "Clc1sc(Cl)c(c1)C(=O)Nc2cccnc2" DJ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)NC(=O)c2cc(sc2Cl)Cl" DJ6 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cnc1)NC(=O)c2cc(sc2Cl)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 DJ6 "SYSTEMATIC NAME" ACDLabs 12.01 "2,5-dichloro-N-(pyridin-3-yl)thiophene-3-carboxamide" DJ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,5-bis(chloranyl)-N-pyridin-3-yl-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 DJ6 "Create component" 2016-03-15 EBI DJ6 "Initial release" 2016-04-06 RCSB #