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 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 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 Y 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 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" IDZ InChI InChI 1.03 "InChI=1S/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)" IDZ InChIKey InChI 1.03 JTKFRFMSUBOCIQ-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IDZ "Create component" 2005-10-10 EBI IDZ "Modify aromatic_flag" 2011-06-04 RCSB IDZ "Modify descriptor" 2011-06-04 RCSB #