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                    2008-10-14 
_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 N 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 InChI            InChI                1.02b InChI=1/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)/f/h17H,16H2 
BZC InChIKey         InChI                1.02b NVVWVYYHTKCIAE-QDYITYEQCZ                                                                                                 
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                                                                                      
# 
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 
# 
