data_5OB # _chem_comp.id 5OB _chem_comp.name 5-METHOXYBENZIMIDAZOLE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H8 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-07-03 _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 148.162 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5OB _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 1JHP _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 5OB N3 N3 N 0 1 Y N N 56.714 41.965 14.300 -1.195 0.001 -2.227 N3 5OB 1 5OB N1 N1 N 0 1 Y N N 57.184 41.277 12.208 0.972 -0.000 -2.476 N1 5OB 2 5OB C2 C2 C 0 1 Y N N 56.355 41.174 13.273 -0.162 0.000 -3.113 C2 5OB 3 5OB C7A C7A C 0 1 Y N N 58.158 42.203 12.627 0.744 -0.000 -1.137 C7A 5OB 4 5OB C3A C3A C 0 1 Y N N 57.864 42.637 13.901 -0.649 0.001 -0.959 C3A 5OB 5 5OB C4 C4 C 0 1 Y N N 58.684 43.569 14.535 -1.183 -0.004 0.322 C4 5OB 6 5OB C5 C5 C 0 1 Y N N 59.795 44.070 13.870 -0.336 0.000 1.415 C5 5OB 7 5OB C6 C6 C 0 1 Y N N 60.094 43.637 12.567 1.044 -0.000 1.236 C6 5OB 8 5OB C7 C7 C 0 1 Y N N 59.279 42.691 11.966 1.582 -0.000 -0.019 C7 5OB 9 5OB O10 O10 O 0 1 N N N 60.482 44.967 14.599 -0.854 0.001 2.672 O10 5OB 10 5OB C11 C11 C 0 1 N N N 59.919 45.048 15.886 0.252 0.000 3.576 C11 5OB 11 5OB H31N 1NH3 H 0 0 N N N 56.220 42.039 15.189 -2.140 0.001 -2.445 H31N 5OB 12 5OB H21 1H2 H 0 1 N N N 55.474 40.511 13.301 -0.268 0.001 -4.187 H21 5OB 13 5OB H41 1H4 H 0 1 N N N 58.454 43.908 15.559 -2.253 -0.010 0.464 H41 5OB 14 5OB H61 1H6 H 0 1 N N N 60.963 44.037 12.019 1.695 -0.000 2.097 H61 5OB 15 5OB H71 1H7 H 0 1 N N N 59.524 42.324 10.955 2.654 -0.001 -0.147 H71 5OB 16 5OB H111 1H11 H 0 0 N N N 60.488 45.791 16.490 -0.116 0.000 4.602 H111 5OB 17 5OB H112 2H11 H 0 0 N N N 58.827 45.274 15.856 0.857 -0.890 3.408 H112 5OB 18 5OB H113 3H11 H 0 0 N N N 59.860 44.052 16.385 0.859 0.890 3.407 H113 5OB 19 # 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 5OB N3 C2 SING Y N 1 5OB N3 C3A SING Y N 2 5OB N3 H31N SING N N 3 5OB N1 C2 DOUB Y N 4 5OB N1 C7A SING Y N 5 5OB C2 H21 SING N N 6 5OB C7A C3A DOUB Y N 7 5OB C7A C7 SING Y N 8 5OB C3A C4 SING Y N 9 5OB C4 C5 DOUB Y N 10 5OB C4 H41 SING N N 11 5OB C5 C6 SING Y N 12 5OB C5 O10 SING N N 13 5OB C6 C7 DOUB Y N 14 5OB C6 H61 SING N N 15 5OB C7 H71 SING N N 16 5OB O10 C11 SING N N 17 5OB C11 H111 SING N N 18 5OB C11 H112 SING N N 19 5OB C11 H113 SING N N 20 # 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 5OB SMILES ACDLabs 10.04 "n2c1ccc(OC)cc1nc2" 5OB SMILES_CANONICAL CACTVS 3.341 "COc1ccc2nc[nH]c2c1" 5OB SMILES CACTVS 3.341 "COc1ccc2nc[nH]c2c1" 5OB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)[nH]cn2" 5OB SMILES "OpenEye OEToolkits" 1.5.0 "COc1ccc2c(c1)[nH]cn2" 5OB InChI InChI 1.03 "InChI=1S/C8H8N2O/c1-11-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)" 5OB InChIKey InChI 1.03 ILMHAGCURJPNRZ-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 5OB "SYSTEMATIC NAME" ACDLabs 10.04 6-methoxy-1H-benzimidazole 5OB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-methoxy-1H-benzimidazole # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5OB "Create component" 2001-07-03 RCSB 5OB "Modify descriptor" 2011-06-04 RCSB #