data_7HQ # _chem_comp.id 7HQ _chem_comp.name benzimidazol-1-ylmethanol _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 2016-11-01 _chem_comp.pdbx_modified_date 2016-12-09 _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 7HQ _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 5H4I _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 7HQ CAI C1 C 0 1 Y N N -5.715 4.954 -17.085 2.261 0.975 -0.001 CAI 7HQ 1 7HQ CAK C2 C 0 1 Y N N -5.049 5.022 -18.302 2.982 -0.186 -0.000 CAK 7HQ 2 7HQ CAJ C3 C 0 1 Y N N -5.743 4.679 -19.451 2.341 -1.417 0.001 CAJ 7HQ 3 7HQ CAF C4 C 0 1 Y N N -7.063 4.282 -19.320 0.964 -1.488 0.000 CAF 7HQ 4 7HQ CAD C5 C 0 1 Y N N -7.661 4.237 -18.131 0.215 -0.319 -0.001 CAD 7HQ 5 7HQ CAE C6 C 0 1 Y N N -6.989 4.567 -17.027 0.865 0.927 -0.001 CAE 7HQ 6 7HQ NAC N1 N 0 1 Y N N -7.812 4.428 -15.991 -0.104 1.878 0.002 NAC 7HQ 7 7HQ CAG C7 C 0 1 Y N N -8.989 4.013 -16.447 -1.275 1.310 -0.001 CAG 7HQ 8 7HQ NAB N2 N 0 1 Y N N -8.898 3.894 -17.767 -1.137 -0.043 -0.001 NAB 7HQ 9 7HQ CAH C8 C 0 1 N N N -10.036 3.451 -18.609 -2.224 -1.026 0.000 CAH 7HQ 10 7HQ OAA O1 O 0 1 N N N -9.615 3.031 -19.908 -3.481 -0.347 -0.000 OAA 7HQ 11 7HQ H1 H1 H 0 1 N N N -5.195 5.218 -16.176 2.770 1.927 0.003 H1 7HQ 12 7HQ H2 H2 H 0 1 N N N -4.016 5.334 -18.351 4.061 -0.146 -0.000 H2 7HQ 13 7HQ H3 H3 H 0 1 N N N -5.268 4.720 -20.420 2.925 -2.326 0.001 H3 7HQ 14 7HQ H4 H4 H 0 1 N N N -7.620 4.003 -20.202 0.470 -2.448 0.001 H4 7HQ 15 7HQ H5 H5 H 0 1 N N N -9.865 3.808 -15.850 -2.218 1.836 0.001 H5 7HQ 16 7HQ H6 H6 H 0 1 N N N -10.742 4.287 -18.719 -2.148 -1.652 -0.890 H6 7HQ 17 7HQ H7 H7 H 0 1 N N N -10.539 2.609 -18.110 -2.148 -1.651 0.891 H7 7HQ 18 7HQ H8 H8 H 0 1 N N N -10.371 2.756 -20.413 -4.247 -0.937 0.000 H8 7HQ 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 7HQ OAA CAH SING N N 1 7HQ CAJ CAF DOUB Y N 2 7HQ CAJ CAK SING Y N 3 7HQ CAF CAD SING Y N 4 7HQ CAH NAB SING N N 5 7HQ CAK CAI DOUB Y N 6 7HQ CAD NAB SING Y N 7 7HQ CAD CAE DOUB Y N 8 7HQ NAB CAG SING Y N 9 7HQ CAI CAE SING Y N 10 7HQ CAE NAC SING Y N 11 7HQ CAG NAC DOUB Y N 12 7HQ CAI H1 SING N N 13 7HQ CAK H2 SING N N 14 7HQ CAJ H3 SING N N 15 7HQ CAF H4 SING N N 16 7HQ CAG H5 SING N N 17 7HQ CAH H6 SING N N 18 7HQ CAH H7 SING N N 19 7HQ OAA H8 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 7HQ InChI InChI 1.03 "InChI=1S/C8H8N2O/c11-6-10-5-9-7-3-1-2-4-8(7)10/h1-5,11H,6H2" 7HQ InChIKey InChI 1.03 IWCRZZKSGBFRSJ-UHFFFAOYSA-N 7HQ SMILES_CANONICAL CACTVS 3.385 OCn1cnc2ccccc12 7HQ SMILES CACTVS 3.385 OCn1cnc2ccccc12 7HQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2CO" 7HQ SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)ncn2CO" # 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 7HQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 benzimidazol-1-ylmethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HQ "Create component" 2016-11-01 RCSB 7HQ "Initial release" 2016-12-14 RCSB #