data_AD6 # _chem_comp.id AD6 _chem_comp.name "4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H10 Br N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-11-15 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 312.186 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AD6 _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 Y _chem_comp.pdbx_model_coordinates_db_code 2VGP _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 AD6 NAI NAI N 0 1 Y N N 12.340 2.826 6.234 ? ? ? NAI AD6 1 AD6 CAH CAH C 0 1 Y N N 11.370 3.756 6.343 ? ? ? CAH AD6 2 AD6 CAN CAN C 0 1 Y N N 10.281 3.471 5.618 ? ? ? CAN AD6 3 AD6 SAL SAL S 0 1 Y N N 10.489 2.076 4.815 ? ? ? SAL AD6 4 AD6 CAQ CAQ C 0 1 Y N N 12.048 1.806 5.418 ? ? ? CAQ AD6 5 AD6 NAK NAK N 0 1 N N N 12.914 0.780 5.224 ? ? ? NAK AD6 6 AD6 CAO CAO C 0 1 Y N N 12.858 -0.147 4.240 ? ? ? CAO AD6 7 AD6 CAE CAE C 0 1 Y N N 11.699 -0.501 3.540 ? ? ? CAE AD6 8 AD6 CAG CAG C 0 1 Y N N 11.740 -1.478 2.537 ? ? ? CAG AD6 9 AD6 CAD CAD C 0 1 Y N N 14.054 -0.799 3.931 ? ? ? CAD AD6 10 AD6 CAF CAF C 0 1 Y N N 14.096 -1.781 2.935 ? ? ? CAF AD6 11 AD6 CAP CAP C 0 1 Y N N 12.941 -2.126 2.225 ? ? ? CAP AD6 12 AD6 CAM CAM C 0 1 N N N 12.989 -3.102 1.216 ? ? ? CAM AD6 13 AD6 OAB OAB O 0 1 N N N 13.763 -4.062 1.291 ? ? ? OAB AD6 14 AD6 NAJ NAJ N 0 1 N N N 12.148 -2.892 0.178 ? ? ? NAJ AD6 15 AD6 CAA CAA C 0 1 N N N 12.130 -3.863 -0.934 ? ? ? CAA AD6 16 AD6 BR BR BR 0 0 N N N 8.736 4.563 5.565 ? ? ? BR AD6 17 AD6 HAH HAH H 0 1 N N N 11.462 4.642 6.954 ? ? ? HAH AD6 18 AD6 HAK HAK H 0 1 N N N 13.670 0.701 5.874 ? ? ? HAK AD6 19 AD6 HAE HAE H 0 1 N N N 10.763 -0.016 3.776 ? ? ? HAE AD6 20 AD6 HAD HAD H 0 1 N N N 14.956 -0.542 4.467 ? ? ? HAD AD6 21 AD6 HAG HAG H 0 1 N N N 10.838 -1.733 2.000 ? ? ? HAG AD6 22 AD6 HAF HAF H 0 1 N N N 15.029 -2.277 2.712 ? ? ? HAF AD6 23 AD6 HAJ HAJ H 0 1 N N N 11.548 -2.092 0.164 ? ? ? HAJ AD6 24 AD6 HAA1 1HAA H 0 0 N N N 12.126 -3.323 -1.893 ? ? ? HAA1 AD6 25 AD6 HAA2 2HAA H 0 0 N N N 13.024 -4.502 -0.877 ? ? ? HAA2 AD6 26 AD6 HAA3 3HAA H 0 0 N N N 11.227 -4.487 -0.861 ? ? ? HAA3 AD6 27 # # 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 AD6 NAI CAH SING Y N 1 AD6 NAI CAQ DOUB Y N 2 AD6 CAH CAN DOUB Y N 3 AD6 CAN SAL SING Y N 4 AD6 CAN BR SING N N 5 AD6 SAL CAQ SING Y N 6 AD6 CAQ NAK SING N N 7 AD6 NAK CAO SING N N 8 AD6 CAO CAE SING Y N 9 AD6 CAO CAD DOUB Y N 10 AD6 CAE CAG DOUB Y N 11 AD6 CAG CAP SING Y N 12 AD6 CAD CAF SING Y N 13 AD6 CAF CAP DOUB Y N 14 AD6 CAP CAM SING N N 15 AD6 CAM OAB DOUB N N 16 AD6 CAM NAJ SING N N 17 AD6 NAJ CAA SING N N 18 AD6 CAH HAH SING N N 19 AD6 NAK HAK SING N N 20 AD6 CAE HAE SING N N 21 AD6 CAD HAD SING N N 22 AD6 CAG HAG SING N N 23 AD6 CAF HAF SING N N 24 AD6 NAJ HAJ SING N N 25 AD6 CAA HAA1 SING N N 26 AD6 CAA HAA2 SING N N 27 AD6 CAA HAA3 SING N N 28 # # 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 AD6 SMILES ACDLabs 10.04 "O=C(NC)c2ccc(Nc1ncc(Br)s1)cc2" AD6 SMILES_CANONICAL CACTVS 3.341 "CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1" AD6 SMILES CACTVS 3.341 "CNC(=O)c1ccc(Nc2sc(Br)cn2)cc1" AD6 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br" AD6 SMILES "OpenEye OEToolkits" 1.5.0 "CNC(=O)c1ccc(cc1)Nc2ncc(s2)Br" AD6 InChI InChI 1.03 "InChI=1S/C11H10BrN3OS/c1-13-10(16)7-2-4-8(5-3-7)15-11-14-6-9(12)17-11/h2-6H,1H3,(H,13,16)(H,14,15)" AD6 InChIKey InChI 1.03 IMMYNZJEOGNQTM-UHFFFAOYSA-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 AD6 "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methylbenzamide" AD6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(5-bromo-1,3-thiazol-2-yl)amino]-N-methyl-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 AD6 "Create component" 2007-11-15 EBI AD6 "Modify aromatic_flag" 2011-06-04 RCSB AD6 "Modify descriptor" 2011-06-04 RCSB ##