data_172 # _chem_comp.id 172 _chem_comp.name 2-AMINO-5-HYDROXY-BENZIMIDAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H7 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-09-26 _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 149.150 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 172 _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 1FV9 _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 172 C1 C1 C 0 1 Y N N 21.021 16.061 33.587 0.260 -0.019 -2.227 C1 172 1 172 C2 C2 C 0 1 Y N N 21.013 17.366 34.006 1.109 -0.019 -1.137 C2 172 2 172 C3 C3 C 0 1 Y N N 19.844 18.031 33.911 0.579 -0.010 0.154 C3 172 3 172 C4 C4 C 0 1 Y N N 18.777 17.524 33.473 -0.814 -0.000 0.330 C4 172 4 172 C5 C5 C 0 1 Y N N 18.671 16.256 33.031 -1.653 0.000 -0.772 C5 172 5 172 C6 C6 C 0 1 Y N N 19.838 15.474 33.078 -1.118 -0.009 -2.044 C6 172 6 172 N10 N10 N 0 1 Y N N 19.756 19.342 34.264 1.138 -0.002 1.392 N10 172 7 172 C11 C11 C 0 1 Y N N 18.401 19.575 33.958 0.196 0.002 2.302 C11 172 8 172 N12 N12 N 0 1 Y N N 17.744 18.418 33.449 -1.029 0.007 1.700 N12 172 9 172 N14 N14 N 0 1 N N N 17.788 20.778 34.148 0.410 0.008 3.664 N14 172 10 172 O17 O17 O 0 1 N N N 22.171 15.342 33.652 0.775 -0.027 -3.485 O17 172 11 172 HC2 HC2 H 0 1 N N N 21.902 17.840 34.394 2.179 -0.027 -1.284 HC2 172 12 172 HC5 HC5 H 0 1 N N N 17.737 15.860 32.660 -2.725 0.007 -0.637 HC5 172 13 172 HC6 HC6 H 0 1 N N N 19.832 14.450 32.734 -1.774 -0.009 -2.902 HC6 172 14 172 H12 H12 H 0 1 N N N 16.796 18.295 33.157 -1.889 0.016 2.148 H12 172 15 172 H141 1H14 H 0 0 N N N 16.831 20.993 33.953 1.315 0.004 4.013 H141 172 16 172 H142 2H14 H 0 0 N N N 18.473 21.406 34.518 -0.344 0.020 4.273 H142 172 17 172 H17 H17 H 0 1 N N N 22.490 15.174 32.773 0.887 0.896 -3.748 H17 172 18 # 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 172 C1 C2 DOUB Y N 1 172 C1 C6 SING Y N 2 172 C1 O17 SING N N 3 172 C2 C3 SING Y N 4 172 C2 HC2 SING N N 5 172 C3 C4 DOUB Y N 6 172 C3 N10 SING Y N 7 172 C4 C5 SING Y N 8 172 C4 N12 SING Y N 9 172 C5 C6 DOUB Y N 10 172 C5 HC5 SING N N 11 172 C6 HC6 SING N N 12 172 N10 C11 DOUB Y N 13 172 C11 N12 SING Y N 14 172 C11 N14 SING N N 15 172 N12 H12 SING N N 16 172 N14 H141 SING N N 17 172 N14 H142 SING N N 18 172 O17 H17 SING N N 19 # 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 172 SMILES ACDLabs 10.04 "Oc2ccc1c(nc(n1)N)c2" 172 SMILES_CANONICAL CACTVS 3.341 "Nc1[nH]c2ccc(O)cc2n1" 172 SMILES CACTVS 3.341 "Nc1[nH]c2ccc(O)cc2n1" 172 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)nc([nH]2)N" 172 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1O)nc([nH]2)N" 172 InChI InChI 1.03 "InChI=1S/C7H7N3O/c8-7-9-5-2-1-4(11)3-6(5)10-7/h1-3,11H,(H3,8,9,10)" 172 InChIKey InChI 1.03 FNSYWIPPPFVBAV-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 172 "SYSTEMATIC NAME" ACDLabs 10.04 2-amino-1H-benzimidazol-5-ol 172 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-amino-1H-benzimidazol-5-ol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 172 "Create component" 2000-09-26 RCSB 172 "Modify descriptor" 2011-06-04 RCSB #