data_BZC # _chem_comp.id BZC _chem_comp.name ;2-(3'-METHOXYPHENYL) BENZIMIDAZOLE-4-CARBOXAMIDE ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-02-16 _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 267.283 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BZC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1EFY _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 BZC C1 C1 C 0 1 Y N N 40.679 22.662 21.837 -0.195 0.012 -1.882 C1 BZC 1 BZC N2 N2 N 0 1 Y N N 39.928 22.869 20.729 0.250 -0.157 -0.625 N2 BZC 2 BZC C3 C3 C 0 1 Y N N 38.653 22.426 20.947 -0.746 -0.037 0.219 C3 BZC 3 BZC N4 N4 N 0 1 Y N N 38.603 21.924 22.236 -1.900 0.230 -0.464 N4 BZC 4 BZC C5 C5 C 0 1 Y N N 39.831 22.057 22.802 -1.575 0.267 -1.806 C5 BZC 5 BZC C7 C7 C 0 1 Y N N 40.360 21.732 24.048 -2.304 0.490 -2.965 C7 BZC 6 BZC C4 C4 C 0 1 Y N N 42.033 22.936 22.126 0.434 -0.013 -3.145 C4 BZC 7 BZC C19 C19 C 0 1 Y N N 37.571 22.507 19.891 -0.638 -0.165 1.688 C19 BZC 8 BZC C2 C2 C 0 1 Y N N 42.549 22.598 23.390 -0.322 0.213 -4.292 C2 BZC 9 BZC C6 C6 C 0 1 Y N N 41.708 22.001 24.336 -1.678 0.463 -4.196 C6 BZC 10 BZC C8 C8 C 0 1 N N N 42.886 23.585 21.152 1.880 -0.278 -3.250 C8 BZC 11 BZC N1 N1 N 0 1 N N N 42.408 23.960 19.953 2.475 -0.302 -4.459 N1 BZC 12 BZC O1 O1 O 0 1 N N N 44.064 23.807 21.410 2.536 -0.476 -2.245 O1 BZC 13 BZC C11 C11 C 0 1 Y N N 37.937 22.599 18.534 0.460 0.373 2.359 C11 BZC 14 BZC C12 C12 C 0 1 Y N N 36.206 22.529 20.240 -1.636 -0.821 2.410 C12 BZC 15 BZC C13 C13 C 0 1 Y N N 36.946 22.719 17.548 0.558 0.243 3.734 C13 BZC 16 BZC O2 O2 O 0 1 N N N 37.266 22.780 16.160 1.629 0.761 4.390 O2 BZC 17 BZC C15 C15 C 0 1 Y N N 35.588 22.747 17.918 -0.440 -0.410 4.443 C15 BZC 18 BZC C17 C17 C 0 1 Y N N 35.206 22.651 19.260 -1.532 -0.939 3.781 C17 BZC 19 BZC C18 C18 C 0 1 N N N 38.544 22.358 15.704 1.441 0.476 5.777 C18 BZC 20 BZC HN4 HN4 H 0 1 N N N 37.788 21.519 22.697 -2.780 0.368 -0.079 HN4 BZC 21 BZC H7 H7 H 0 1 N N N 39.711 21.261 24.806 -3.365 0.686 -2.904 H7 BZC 22 BZC H2 H2 H 0 1 N N N 43.604 22.799 23.637 0.153 0.194 -5.262 H2 BZC 23 BZC H6 H6 H 0 1 N N N 42.115 21.737 25.326 -2.254 0.637 -5.093 H6 BZC 24 BZC HN11 1HN1 H 0 0 N N N 41.428 23.775 19.738 3.427 -0.476 -4.527 HN11 BZC 25 BZC HN12 2HN1 H 0 0 N N N 43.008 24.417 19.267 1.952 -0.144 -5.260 HN12 BZC 26 BZC H11 H11 H 0 1 N N N 39.000 22.577 18.243 1.235 0.882 1.806 H11 BZC 27 BZC H12 H12 H 0 1 N N N 35.914 22.449 21.300 -2.490 -1.237 1.895 H12 BZC 28 BZC H15 H15 H 0 1 N N N 34.809 22.845 17.142 -0.363 -0.506 5.516 H15 BZC 29 BZC H17 H17 H 0 1 N N N 34.139 22.671 19.539 -2.305 -1.447 4.338 H17 BZC 30 BZC H181 1H18 H 0 0 N N N 38.794 22.405 14.618 2.281 0.874 6.347 H181 BZC 31 BZC H182 2H18 H 0 0 N N N 39.322 22.920 16.269 0.516 0.938 6.122 H182 BZC 32 BZC H183 3H18 H 0 0 N N N 38.718 21.315 16.059 1.384 -0.602 5.922 H183 BZC 33 # 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 BZC C1 N2 SING Y N 1 BZC C1 C5 DOUB Y N 2 BZC C1 C4 SING Y N 3 BZC N2 C3 DOUB Y N 4 BZC C3 N4 SING Y N 5 BZC C3 C19 SING Y N 6 BZC N4 C5 SING Y N 7 BZC N4 HN4 SING N N 8 BZC C5 C7 SING Y N 9 BZC C7 C6 DOUB Y N 10 BZC C7 H7 SING N N 11 BZC C4 C2 DOUB Y N 12 BZC C4 C8 SING N N 13 BZC C19 C11 DOUB Y N 14 BZC C19 C12 SING Y N 15 BZC C2 C6 SING Y N 16 BZC C2 H2 SING N N 17 BZC C6 H6 SING N N 18 BZC C8 N1 SING N N 19 BZC C8 O1 DOUB N N 20 BZC N1 HN11 SING N N 21 BZC N1 HN12 SING N N 22 BZC C11 C13 SING Y N 23 BZC C11 H11 SING N N 24 BZC C12 C17 DOUB Y N 25 BZC C12 H12 SING N N 26 BZC C13 O2 SING N N 27 BZC C13 C15 DOUB Y N 28 BZC O2 C18 SING N N 29 BZC C15 C17 SING Y N 30 BZC C15 H15 SING N N 31 BZC C17 H17 SING N N 32 BZC C18 H181 SING N N 33 BZC C18 H182 SING N N 34 BZC C18 H183 SING N N 35 # 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 BZC SMILES ACDLabs 10.04 "O=C(c3cccc1c3nc(n1)c2cccc(OC)c2)N" BZC SMILES_CANONICAL CACTVS 3.341 "COc1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2" BZC SMILES CACTVS 3.341 "COc1cccc(c1)c2[nH]c3cccc(C(N)=O)c3n2" BZC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N" BZC SMILES "OpenEye OEToolkits" 1.5.0 "COc1cccc(c1)c2[nH]c3cccc(c3n2)C(=O)N" BZC InChI InChI 1.03 "InChI=1S/C15H13N3O2/c1-20-10-5-2-4-9(8-10)15-17-12-7-3-6-11(14(16)19)13(12)18-15/h2-8H,1H3,(H2,16,19)(H,17,18)" BZC InChIKey InChI 1.03 NVVWVYYHTKCIAE-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 BZC "SYSTEMATIC NAME" ACDLabs 10.04 "2-(3-methoxyphenyl)-1H-benzimidazole-4-carboxamide" BZC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-methoxyphenyl)-1H-benzimidazole-4-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 BZC "Create component" 2000-02-16 RCSB BZC "Modify aromatic_flag" 2011-06-04 RCSB BZC "Modify descriptor" 2011-06-04 RCSB #