data_IDZ
# 
_chem_comp.id                                    IDZ 
_chem_comp.name                                  3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-10 
_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                        234.256 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IDZ 
_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        2C3L 
_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 
IDZ C1  C1  C 0 1 Y N N 12.969 -1.058 10.527 -4.464 0.010  0.001  C1  IDZ 1  
IDZ C2  C2  C 0 1 Y N N 12.921 -2.289 11.198 -4.519 1.385  0.000  C2  IDZ 2  
IDZ C3  C3  C 0 1 Y N N 14.070 -3.083 11.298 -3.353 2.139  0.001  C3  IDZ 3  
IDZ C4  C4  C 0 1 Y N N 15.276 -2.651 10.747 -2.131 1.529  0.001  C4  IDZ 4  
IDZ C5  C5  C 0 1 Y N N 15.322 -1.425 10.121 -2.051 0.136  0.001  C5  IDZ 5  
IDZ C6  C6  C 0 1 Y N N 16.302 -0.697 9.441  -0.936 -0.820 0.001  C6  IDZ 6  
IDZ C7  C7  C 0 1 Y N N 17.624 -1.092 9.281  0.502  -0.484 0.001  C7  IDZ 7  
IDZ N8  N8  N 0 1 Y N N 18.549 -0.331 8.663  1.524  -1.395 0.001  N8  IDZ 8  
IDZ C9  C9  C 0 1 Y N N 19.685 -0.991 8.694  2.708  -0.681 0.000  C9  IDZ 9  
IDZ C10 C10 C 0 1 Y N N 20.949 -0.695 8.182  4.047  -1.041 0.000  C10 IDZ 10 
IDZ C11 C11 C 0 1 Y N N 21.999 -1.614 8.368  5.021  -0.064 0.000  C11 IDZ 11 
IDZ C12 C12 C 0 1 Y N N 21.750 -2.821 9.031  4.670  1.278  0.000  C12 IDZ 12 
IDZ C13 C13 C 0 1 Y N N 20.475 -3.115 9.549  3.347  1.655  0.001  C13 IDZ 13 
IDZ C14 C14 C 0 1 Y N N 19.441 -2.187 9.385  2.346  0.678  0.000  C14 IDZ 14 
IDZ N16 N16 N 0 1 Y N N 14.555 0.458  9.304  -2.847 -1.951 0.000  N16 IDZ 15 
IDZ C17 C17 C 0 1 Y N N 14.183 -0.643 9.989  -3.229 -0.633 -0.005 C17 IDZ 16 
IDZ NAL NAL N 0 1 Y N N 18.149 -2.224 9.720  0.992  0.733  -0.005 NAL IDZ 17 
IDZ NAI NAI N 0 1 Y N N 15.771 0.445  8.983  -1.451 -2.028 0.001  NAI IDZ 18 
IDZ H1  H1  H 0 1 N N N 12.065 -0.434 10.428 -5.376 -0.569 0.001  H1  IDZ 19 
IDZ H2  H2  H 0 1 N N N 11.975 -2.633 11.649 -5.478 1.882  0.000  H2  IDZ 20 
IDZ H3  H3  H 0 1 N N N 14.021 -4.056 11.816 -3.413 3.217  0.001  H3  IDZ 21 
IDZ H4  H4  H 0 1 N N N 16.179 -3.281 10.811 -1.229 2.124  0.002  H4  IDZ 22 
IDZ H8  H8  H 0 1 N N N 18.396 0.588  8.248  1.434  -2.361 0.000  H8  IDZ 23 
IDZ H10 H10 H 0 1 N N N 21.123 0.248  7.638  4.327  -2.084 0.001  H10 IDZ 24 
IDZ H11 H11 H 0 1 N N N 23.011 -1.384 7.994  6.063  -0.346 0.000  H11 IDZ 25 
IDZ H12 H12 H 0 1 N N N 22.566 -3.553 9.149  5.443  2.033  0.000  H12 IDZ 26 
IDZ H13 H13 H 0 1 N N N 20.293 -4.066 10.078 3.082  2.702  0.001  H13 IDZ 27 
IDZ H16 H16 H 0 1 N N N 13.918 1.220  9.071  -3.451 -2.710 0.000  H16 IDZ 28 
# 
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 
IDZ C1  C2  DOUB Y N 1  
IDZ C1  C17 SING Y N 2  
IDZ C1  H1  SING N N 3  
IDZ C2  C3  SING Y N 4  
IDZ C2  H2  SING N N 5  
IDZ C3  C4  DOUB Y N 6  
IDZ C3  H3  SING N N 7  
IDZ C4  C5  SING Y N 8  
IDZ C4  H4  SING N N 9  
IDZ C5  C6  SING Y N 10 
IDZ C5  C17 DOUB Y N 11 
IDZ C6  C7  SING N N 12 
IDZ C6  NAI DOUB Y N 13 
IDZ C7  N8  SING Y N 14 
IDZ C7  NAL DOUB Y N 15 
IDZ N8  C9  SING Y N 16 
IDZ N8  H8  SING N N 17 
IDZ C9  C10 DOUB Y N 18 
IDZ C9  C14 SING Y N 19 
IDZ C10 C11 SING Y N 20 
IDZ C10 H10 SING N N 21 
IDZ C11 C12 DOUB Y N 22 
IDZ C11 H11 SING N N 23 
IDZ C12 C13 SING Y N 24 
IDZ C12 H12 SING N N 25 
IDZ C13 C14 DOUB Y N 26 
IDZ C13 H13 SING N N 27 
IDZ C14 NAL SING Y N 28 
IDZ N16 C17 SING Y N 29 
IDZ N16 NAI SING Y N 30 
IDZ N16 H16 SING N N 31 
# 
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 
IDZ SMILES           ACDLabs              10.04 n2c(c1ccccc1n2)c3nc4ccccc4n3                                                                                 
IDZ InChI            InChI                1.02b InChI=1/C14H10N4/c1-2-6-10-9(5-1)13(18-17-10)14-15-11-7-3-4-8-12(11)16-14/h1-8H,(H,15,16)(H,17,18)/f/h15,17H 
IDZ InChIKey         InChI                1.02b JTKFRFMSUBOCIQ-KJQBJTEXCC                                                                                    
IDZ SMILES_CANONICAL CACTVS               3.341 [nH]1nc(c2[nH]c3ccccc3n2)c4ccccc14                                                                           
IDZ SMILES           CACTVS               3.341 [nH]1nc(c2[nH]c3ccccc3n2)c4ccccc14                                                                           
IDZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(n[nH]2)c3[nH]c4ccccc4n3                                                                         
IDZ SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c(n[nH]2)c3[nH]c4ccccc4n3                                                                         
# 
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 
IDZ "SYSTEMATIC NAME" ACDLabs              10.04 3-(1H-benzimidazol-2-yl)-1H-indazole 
IDZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-(1H-benzimidazol-2-yl)-1H-indazole 
# 
