data_C64 # _chem_comp.id C64 _chem_comp.name "N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H13 Br N4 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-11-09 _chem_comp.pdbx_modified_date 2011-06-04 _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 413.291 _chem_comp.one_letter_code ? _chem_comp.three_letter_code C64 _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 3KHJ _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 C64 O O O 0 1 N N N 20.849 26.459 9.984 0.280 0.400 0.168 O C64 1 C64 S S S 0 1 Y N N 23.333 21.870 10.001 4.236 -2.893 1.153 S C64 2 C64 BR BR BR 0 0 N N N 17.909 28.331 4.059 -6.207 0.143 0.751 BR C64 3 C64 C1 C1 C 0 1 Y N N 21.270 26.560 13.652 2.836 3.090 -0.822 C1 C64 4 C64 N1 N1 N 0 1 Y N N 21.184 24.680 11.982 2.762 0.547 -0.667 N1 C64 5 C64 C2 C2 C 0 1 Y N N 19.609 27.139 7.652 -2.245 0.867 -0.211 C2 C64 6 C64 N2 N2 N 0 1 Y N N 20.755 22.293 10.211 2.524 -2.463 -0.632 N2 C64 7 C64 C3 C3 C 0 1 Y N N 22.100 27.150 14.608 3.453 4.203 -0.293 C3 C64 8 C64 N3 N3 N 0 1 Y N N 23.271 23.860 12.399 4.284 0.368 0.903 N3 C64 9 C64 C4 C4 C 0 1 Y N N 18.703 26.193 8.138 -1.968 -0.102 -1.165 C4 C64 10 C64 N4 N4 N 0 1 N N N 18.884 25.540 9.318 -0.694 -0.176 -1.741 N4 C64 11 C64 C5 C5 C 0 1 Y N N 19.375 27.777 6.436 -3.502 0.938 0.356 C5 C64 12 C64 C6 C6 C 0 1 Y N N 22.123 23.763 11.699 3.469 -0.313 0.133 C6 C64 13 C64 C7 C7 C 0 1 Y N N 22.219 20.940 9.035 3.390 -4.251 0.414 C7 C64 14 C64 C8 C8 C 0 1 Y N N 21.958 22.686 10.671 3.333 -1.780 0.129 C8 C64 15 C64 C9 C9 C 0 1 Y N N 23.878 25.543 14.178 4.765 2.837 1.169 C9 C64 16 C64 C10 C10 C 0 1 Y N N 21.721 25.451 12.937 3.178 1.827 -0.358 C10 C64 17 C64 C11 C11 C 0 1 Y N N 23.087 24.920 13.215 4.152 1.692 0.648 C11 C64 18 C64 C12 C12 C 0 1 Y N N 17.561 25.893 7.398 -2.957 -0.999 -1.548 C12 C64 19 C64 C13 C13 C 0 1 N N N 19.912 25.696 10.158 0.394 0.142 -1.012 C13 C64 20 C64 C14 C14 C 0 1 Y N N 23.379 26.650 14.867 4.415 4.070 0.700 C14 C64 21 C64 C15 C15 C 0 1 Y N N 20.901 21.305 9.287 2.538 -3.766 -0.499 C15 C64 22 C64 C16 C16 C 0 1 Y N N 17.323 26.528 6.182 -4.213 -0.924 -0.978 C16 C64 23 C64 C17 C17 C 0 1 N N N 19.850 24.838 11.400 1.753 0.178 -1.663 C17 C64 24 C64 C18 C18 C 0 1 Y N N 18.231 27.469 5.705 -4.486 0.043 -0.027 C18 C64 25 C64 H1 H1 H 0 1 N N N 20.284 26.961 13.468 2.086 3.200 -1.591 H1 C64 26 C64 H2 H2 H 0 1 N N N 20.495 27.377 8.222 -1.476 1.563 0.092 H2 C64 27 C64 H3 H3 H 0 1 N N N 21.746 28.010 15.158 3.187 5.186 -0.653 H3 C64 28 C64 HN4 HN4 H 0 1 N N N 18.181 24.880 9.582 -0.595 -0.457 -2.664 HN4 C64 29 C64 H5 H5 H 0 1 N N N 20.078 28.507 6.062 -3.718 1.691 1.099 H5 C64 30 C64 H7 H7 H 0 1 N N N 22.515 20.177 8.330 3.533 -5.294 0.656 H7 C64 31 C64 H9 H9 H 0 1 N N N 24.870 25.172 14.390 5.514 2.745 1.942 H9 C64 32 C64 H12 H12 H 0 1 N N N 16.856 25.164 7.770 -2.744 -1.754 -2.290 H12 C64 33 C64 H14 H14 H 0 1 N N N 23.993 27.129 15.615 4.890 4.951 1.104 H14 C64 34 C64 H15 H15 H 0 1 N N N 20.062 20.842 8.790 1.901 -4.409 -1.089 H15 C64 35 C64 H16 H16 H 0 1 N N N 16.437 26.291 5.611 -4.983 -1.621 -1.276 H16 C64 36 C64 H17 H17 H 0 1 N N N 19.453 23.847 11.134 1.751 0.912 -2.468 H17 C64 37 C64 H17A H17A H 0 0 N N N 19.190 25.318 12.137 1.987 -0.806 -2.069 H17A C64 38 # 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 C64 O C13 DOUB N N 1 C64 S C7 SING Y N 2 C64 S C8 SING Y N 3 C64 BR C18 SING N N 4 C64 C1 C3 DOUB Y N 5 C64 C1 C10 SING Y N 6 C64 N1 C6 SING Y N 7 C64 N1 C10 SING Y N 8 C64 N1 C17 SING N N 9 C64 C2 C4 DOUB Y N 10 C64 C2 C5 SING Y N 11 C64 N2 C8 DOUB Y N 12 C64 N2 C15 SING Y N 13 C64 C3 C14 SING Y N 14 C64 N3 C6 DOUB Y N 15 C64 N3 C11 SING Y N 16 C64 C4 N4 SING N N 17 C64 C4 C12 SING Y N 18 C64 N4 C13 SING N N 19 C64 C5 C18 DOUB Y N 20 C64 C6 C8 SING Y N 21 C64 C7 C15 DOUB Y N 22 C64 C9 C11 SING Y N 23 C64 C9 C14 DOUB Y N 24 C64 C10 C11 DOUB Y N 25 C64 C12 C16 DOUB Y N 26 C64 C13 C17 SING N N 27 C64 C16 C18 SING Y N 28 C64 C1 H1 SING N N 29 C64 C2 H2 SING N N 30 C64 C3 H3 SING N N 31 C64 N4 HN4 SING N N 32 C64 C5 H5 SING N N 33 C64 C7 H7 SING N N 34 C64 C9 H9 SING N N 35 C64 C12 H12 SING N N 36 C64 C14 H14 SING N N 37 C64 C15 H15 SING N N 38 C64 C16 H16 SING N N 39 C64 C17 H17 SING N N 40 C64 C17 H17A SING N N 41 # 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 C64 SMILES_CANONICAL CACTVS 3.352 "Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1" C64 SMILES CACTVS 3.352 "Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1" C64 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4" C64 SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4" C64 InChI InChI 1.03 "InChI=1S/C18H13BrN4OS/c19-12-5-7-13(8-6-12)21-16(24)11-23-15-4-2-1-3-14(15)22-17(23)18-20-9-10-25-18/h1-10H,11H2,(H,21,24)" C64 InChIKey InChI 1.03 GUHIASUSWSGRHY-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 C64 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)benzimidazol-1-yl]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 C64 "Create component" 2009-11-09 RCSB C64 "Modify aromatic_flag" 2011-06-04 RCSB C64 "Modify descriptor" 2011-06-04 RCSB #