data_ES0 # _chem_comp.id ES0 _chem_comp.name 2-amino-1H-benzimidazol-7-ol _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 2009-12-04 _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 ES0 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3KQY _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 ES0 NAA NAA N 0 1 N N N 28.083 57.687 -27.438 3.441 -0.273 -0.002 NAA ES0 1 ES0 OAB OAB O 0 1 N N N 25.139 58.691 -23.051 -1.689 -2.172 0.033 OAB ES0 2 ES0 CAC CAC C 0 1 Y N N 24.200 61.419 -25.279 -2.198 1.437 -0.002 CAC ES0 3 ES0 CAD CAD C 0 1 Y N N 24.258 60.597 -24.159 -2.463 0.076 0.013 CAD ES0 4 ES0 CAE CAE C 0 1 Y N N 24.975 61.130 -26.390 -0.901 1.898 -0.010 CAE ES0 5 ES0 NAF NAF N 0 1 Y N N 26.635 59.524 -27.284 1.512 1.131 -0.010 NAF ES0 6 ES0 NAG NAG N 0 1 Y N N 26.738 58.226 -25.542 1.125 -1.023 0.013 NAG ES0 7 ES0 CAH CAH C 0 1 Y N N 27.202 58.434 -26.780 2.080 -0.049 0.000 CAH ES0 8 ES0 CAI CAI C 0 1 Y N N 25.091 59.486 -24.152 -1.424 -0.839 0.019 CAI ES0 9 ES0 CAJ CAJ C 0 1 Y N N 25.805 60.018 -26.377 0.161 0.988 -0.004 CAJ ES0 10 ES0 CAK CAK C 0 1 Y N N 25.868 59.196 -25.266 -0.108 -0.389 0.010 CAK ES0 11 ES0 HNAA HNAA H 0 0 N N N 28.238 58.076 -28.346 4.057 0.477 -0.011 HNAA ES0 12 ES0 HNAB HNAB H 0 0 N N N 28.946 57.666 -26.933 3.783 -1.181 0.010 HNAB ES0 13 ES0 HOAB HOAB H 0 0 N N N 25.750 57.979 -23.200 -1.769 -2.567 -0.846 HOAB ES0 14 ES0 HAC HAC H 0 1 N N N 23.551 62.282 -25.283 -3.017 2.142 -0.011 HAC ES0 15 ES0 HAD HAD H 0 1 N N N 23.654 60.823 -23.293 -3.485 -0.272 0.019 HAD ES0 16 ES0 HAE HAE H 0 1 N N N 24.934 61.767 -27.261 -0.703 2.959 -0.022 HAE ES0 17 ES0 HNAG HNAG H 0 0 N N N 26.998 57.476 -24.933 1.280 -1.981 0.022 HNAG ES0 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 ES0 NAA CAH SING N N 1 ES0 OAB CAI SING N N 2 ES0 CAC CAD DOUB Y N 3 ES0 CAC CAE SING Y N 4 ES0 CAD CAI SING Y N 5 ES0 CAE CAJ DOUB Y N 6 ES0 NAF CAH DOUB Y N 7 ES0 NAF CAJ SING Y N 8 ES0 NAG CAH SING Y N 9 ES0 NAG CAK SING Y N 10 ES0 CAI CAK DOUB Y N 11 ES0 CAJ CAK SING Y N 12 ES0 NAA HNAA SING N N 13 ES0 NAA HNAB SING N N 14 ES0 OAB HOAB SING N N 15 ES0 CAC HAC SING N N 16 ES0 CAD HAD SING N N 17 ES0 CAE HAE SING N N 18 ES0 NAG HNAG 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 ES0 SMILES_CANONICAL CACTVS 3.352 "Nc1[nH]c2c(O)cccc2n1" ES0 SMILES CACTVS 3.352 "Nc1[nH]c2c(O)cccc2n1" ES0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)O)[nH]c(n2)N" ES0 SMILES "OpenEye OEToolkits" 1.7.0 "c1cc2c(c(c1)O)[nH]c(n2)N" ES0 InChI InChI 1.03 "InChI=1S/C7H7N3O/c8-7-9-4-2-1-3-5(11)6(4)10-7/h1-3,11H,(H3,8,9,10)" ES0 InChIKey InChI 1.03 BBSYMXYQDPASMX-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 ES0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-azanyl-3H-benzimidazol-4-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 ES0 "Create component" 2009-12-04 RCSB ES0 "Modify aromatic_flag" 2011-06-04 RCSB ES0 "Modify descriptor" 2011-06-04 RCSB #