data_OHJ # _chem_comp.id OHJ _chem_comp.name "(2-butyl-1H-imidazol-4-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H14 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-25 _chem_comp.pdbx_modified_date 2019-12-06 _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 154.210 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OHJ _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 6PG3 _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 OHJ C10 C1 C 0 1 N N N -24.037 -16.963 139.939 2.973 -1.233 0.223 C10 OHJ 1 OHJ C01 C2 C 0 1 N N N -28.661 -10.794 143.571 -4.666 -1.136 -0.503 C01 OHJ 2 OHJ C02 C3 C 0 1 N N N -27.285 -11.011 142.936 -3.855 -0.023 0.164 C02 OHJ 3 OHJ C03 C4 C 0 1 N N N -27.291 -12.293 142.096 -2.368 -0.228 -0.131 C03 OHJ 4 OHJ C04 C5 C 0 1 N N N -26.032 -12.502 141.285 -1.557 0.885 0.536 C04 OHJ 5 OHJ C05 C6 C 0 1 Y N N -25.887 -13.883 140.679 -0.093 0.683 0.245 C05 OHJ 6 OHJ N06 N1 N 0 1 Y N N -26.799 -14.543 139.931 0.733 1.596 -0.309 N06 OHJ 7 OHJ C07 C7 C 0 1 Y N N -26.291 -15.734 139.529 1.973 1.022 -0.395 C07 OHJ 8 OHJ C08 C8 C 0 1 Y N N -25.015 -15.807 140.088 1.862 -0.221 0.109 C08 OHJ 9 OHJ N09 N2 N 0 1 Y N N -24.805 -14.653 140.774 0.590 -0.402 0.493 N09 OHJ 10 OHJ O11 O1 O 0 1 N N N -24.598 -18.014 139.178 4.182 -0.672 -0.292 O11 OHJ 11 OHJ H1 H1 H 0 1 N N N -23.776 -17.343 140.938 3.114 -1.502 1.270 H1 OHJ 12 OHJ H2 H2 H 0 1 N N N -23.128 -16.601 139.436 2.713 -2.124 -0.349 H2 OHJ 13 OHJ H3 H3 H 0 1 N N N -28.647 -9.872 144.171 -5.725 -0.990 -0.293 H3 OHJ 14 OHJ H4 H4 H 0 1 N N N -29.420 -10.705 142.780 -4.502 -1.109 -1.581 H4 OHJ 15 OHJ H5 H5 H 0 1 N N N -28.905 -11.649 144.218 -4.347 -2.102 -0.112 H5 OHJ 16 OHJ H6 H6 H 0 1 N N N -26.528 -11.099 143.729 -4.174 0.943 -0.228 H6 OHJ 17 OHJ H7 H7 H 0 1 N N N -27.042 -10.154 142.291 -4.019 -0.050 1.241 H7 OHJ 18 OHJ H8 H8 H 0 1 N N N -28.145 -12.249 141.404 -2.050 -1.194 0.261 H8 OHJ 19 OHJ H9 H9 H 0 1 N N N -27.412 -13.151 142.774 -2.204 -0.201 -1.208 H9 OHJ 20 OHJ H10 H10 H 0 1 N N N -25.168 -12.325 141.943 -1.876 1.851 0.144 H10 OHJ 21 OHJ H11 H11 H 0 1 N N N -26.027 -11.767 140.467 -1.721 0.858 1.613 H11 OHJ 22 OHJ H12 H12 H 0 1 N N N -27.713 -14.203 139.707 0.492 2.492 -0.594 H12 OHJ 23 OHJ H13 H13 H 0 1 N N N -26.774 -16.472 138.906 2.867 1.479 -0.792 H13 OHJ 24 OHJ H15 H15 H 0 1 N N N -23.968 -18.721 139.101 4.942 -1.270 -0.250 H15 OHJ 25 # # 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 OHJ O11 C10 SING N N 1 OHJ C07 N06 SING Y N 2 OHJ C07 C08 DOUB Y N 3 OHJ N06 C05 SING Y N 4 OHJ C10 C08 SING N N 5 OHJ C08 N09 SING Y N 6 OHJ C05 N09 DOUB Y N 7 OHJ C05 C04 SING N N 8 OHJ C04 C03 SING N N 9 OHJ C03 C02 SING N N 10 OHJ C02 C01 SING N N 11 OHJ C10 H1 SING N N 12 OHJ C10 H2 SING N N 13 OHJ C01 H3 SING N N 14 OHJ C01 H4 SING N N 15 OHJ C01 H5 SING N N 16 OHJ C02 H6 SING N N 17 OHJ C02 H7 SING N N 18 OHJ C03 H8 SING N N 19 OHJ C03 H9 SING N N 20 OHJ C04 H10 SING N N 21 OHJ C04 H11 SING N N 22 OHJ N06 H12 SING N N 23 OHJ C07 H13 SING N N 24 OHJ O11 H15 SING N N 25 # # 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 OHJ SMILES ACDLabs 12.01 "C(c1cnc(CCCC)n1)O" OHJ InChI InChI 1.03 "InChI=1S/C8H14N2O/c1-2-3-4-8-9-5-7(6-11)10-8/h5,11H,2-4,6H2,1H3,(H,9,10)" OHJ InChIKey InChI 1.03 UZKBZGAMRJRWLR-UHFFFAOYSA-N OHJ SMILES_CANONICAL CACTVS 3.385 "CCCCc1[nH]cc(CO)n1" OHJ SMILES CACTVS 3.385 "CCCCc1[nH]cc(CO)n1" OHJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCc1[nH]cc(n1)CO" OHJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCCc1[nH]cc(n1)CO" # # 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 OHJ "SYSTEMATIC NAME" ACDLabs 12.01 "(2-butyl-1H-imidazol-4-yl)methanol" OHJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2-butyl-1~{H}-imidazol-4-yl)methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OHJ "Create component" 2019-06-25 RCSB OHJ "Initial release" 2019-12-11 RCSB ##