data_OH4 # _chem_comp.id OH4 _chem_comp.name "{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-24 _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 246.305 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OH4 _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 6PG7 _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 OH4 N12 N1 N 0 1 Y N N 20.414 5.071 -3.448 -3.044 0.928 1.325 N12 OH4 1 OH4 C13 C1 C 0 1 Y N N 16.225 8.315 -3.160 2.760 -0.125 0.160 C13 OH4 2 OH4 C15 C2 C 0 1 Y N N 16.224 9.104 -0.861 4.124 -1.658 -1.074 C15 OH4 3 OH4 C17 C3 C 0 1 Y N N 14.204 8.215 -1.850 4.299 -1.552 1.312 C17 OH4 4 OH4 C01 C4 C 0 1 N N N 15.946 10.099 -5.418 2.719 2.899 -0.783 C01 OH4 5 OH4 O02 O1 O 0 1 N N N 17.105 9.347 -5.100 1.845 1.783 -0.967 O02 OH4 6 OH4 C03 C5 C 0 1 N N S 16.931 8.081 -4.500 1.709 0.955 0.190 C03 OH4 7 OH4 C04 C6 C 0 1 N N N 18.326 7.445 -4.441 0.319 0.315 0.198 C04 OH4 8 OH4 C05 C7 C 0 1 N N N 18.337 5.931 -4.624 -0.743 1.404 0.353 C05 OH4 9 OH4 C06 C8 C 0 1 Y N N 19.736 5.340 -4.564 -2.112 0.773 0.361 C06 OH4 10 OH4 N07 N2 N 0 1 Y N N 20.511 4.994 -5.625 -2.592 -0.014 -0.563 N07 OH4 11 OH4 C08 C9 C 0 1 Y N N 21.661 4.516 -5.156 -3.836 -0.386 -0.225 C08 OH4 12 OH4 C09 C10 C 0 1 N N N 22.820 4.005 -6.019 -4.737 -1.292 -1.023 C09 OH4 13 OH4 O10 O2 O 0 1 N N N 23.827 3.407 -5.234 -5.980 -1.452 -0.337 O10 OH4 14 OH4 C11 C11 C 0 1 Y N N 21.592 4.574 -3.775 -4.135 0.188 0.956 C11 OH4 15 OH4 C14 C12 C 0 1 Y N N 16.894 8.878 -2.062 3.156 -0.671 -1.046 C14 OH4 16 OH4 C16 C13 C 0 1 Y N N 14.882 8.769 -0.752 4.696 -2.098 0.105 C16 OH4 17 OH4 C18 C14 C 0 1 Y N N 14.874 7.991 -3.053 3.331 -0.565 1.339 C18 OH4 18 OH4 H1 H1 H 0 1 N N N 20.084 5.221 -2.516 -2.956 1.460 2.131 H1 OH4 19 OH4 H2 H2 H 0 1 N N N 16.746 9.537 -0.021 4.434 -2.084 -2.016 H2 OH4 20 OH4 H3 H3 H 0 1 N N N 13.158 7.961 -1.763 4.747 -1.895 2.233 H3 OH4 21 OH4 H4 H4 H 0 1 N N N 16.242 11.054 -5.876 2.768 3.478 -1.705 H4 OH4 22 OH4 H5 H5 H 0 1 N N N 15.323 9.531 -6.125 2.339 3.529 0.021 H5 OH4 23 OH4 H6 H6 H 0 1 N N N 15.373 10.295 -4.500 3.715 2.541 -0.525 H6 OH4 24 OH4 H7 H7 H 0 1 N N N 16.286 7.449 -5.129 1.835 1.560 1.087 H7 OH4 25 OH4 H8 H8 H 0 1 N N N 18.768 7.676 -3.461 0.159 -0.218 -0.740 H8 OH4 26 OH4 H9 H9 H 0 1 N N N 18.942 7.892 -5.236 0.247 -0.385 1.030 H9 OH4 27 OH4 H10 H10 H 0 1 N N N 17.896 5.692 -5.603 -0.584 1.937 1.290 H10 OH4 28 OH4 H11 H11 H 0 1 N N N 17.729 5.476 -3.828 -0.671 2.104 -0.479 H11 OH4 29 OH4 H13 H13 H 0 1 N N N 23.254 4.851 -6.572 -4.917 -0.853 -2.004 H13 OH4 30 OH4 H14 H14 H 0 1 N N N 22.434 3.261 -6.731 -4.260 -2.265 -1.142 H14 OH4 31 OH4 H15 H15 H 0 1 N N N 24.529 3.102 -5.797 -6.611 -2.025 -0.794 H15 OH4 32 OH4 H16 H16 H 0 1 N N N 22.365 4.267 -3.087 -5.061 0.089 1.504 H16 OH4 33 OH4 H17 H17 H 0 1 N N N 17.938 9.139 -2.149 2.709 -0.327 -1.967 H17 OH4 34 OH4 H18 H18 H 0 1 N N N 14.358 8.934 0.178 5.453 -2.868 0.084 H18 OH4 35 OH4 H19 H19 H 0 1 N N N 14.348 7.569 -3.897 3.022 -0.138 2.282 H19 OH4 36 # # 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 OH4 C09 O10 SING N N 1 OH4 C09 C08 SING N N 2 OH4 N07 C08 SING Y N 3 OH4 N07 C06 DOUB Y N 4 OH4 C01 O02 SING N N 5 OH4 C08 C11 DOUB Y N 6 OH4 O02 C03 SING N N 7 OH4 C05 C06 SING N N 8 OH4 C05 C04 SING N N 9 OH4 C06 N12 SING Y N 10 OH4 C03 C04 SING N N 11 OH4 C03 C13 SING N N 12 OH4 C11 N12 SING Y N 13 OH4 C13 C18 DOUB Y N 14 OH4 C13 C14 SING Y N 15 OH4 C18 C17 SING Y N 16 OH4 C14 C15 DOUB Y N 17 OH4 C17 C16 DOUB Y N 18 OH4 C15 C16 SING Y N 19 OH4 N12 H1 SING N N 20 OH4 C15 H2 SING N N 21 OH4 C17 H3 SING N N 22 OH4 C01 H4 SING N N 23 OH4 C01 H5 SING N N 24 OH4 C01 H6 SING N N 25 OH4 C03 H7 SING N N 26 OH4 C04 H8 SING N N 27 OH4 C04 H9 SING N N 28 OH4 C05 H10 SING N N 29 OH4 C05 H11 SING N N 30 OH4 C09 H13 SING N N 31 OH4 C09 H14 SING N N 32 OH4 O10 H15 SING N N 33 OH4 C11 H16 SING N N 34 OH4 C14 H17 SING N N 35 OH4 C16 H18 SING N N 36 OH4 C18 H19 SING N N 37 # # 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 OH4 SMILES ACDLabs 12.01 "n2c(CCC(c1ccccc1)OC)nc(c2)CO" OH4 InChI InChI 1.03 "InChI=1S/C14H18N2O2/c1-18-13(11-5-3-2-4-6-11)7-8-14-15-9-12(10-17)16-14/h2-6,9,13,17H,7-8,10H2,1H3,(H,15,16)/t13-/m0/s1" OH4 InChIKey InChI 1.03 CXHFIZNFHVDWKU-ZDUSSCGKSA-N OH4 SMILES_CANONICAL CACTVS 3.385 "CO[C@@H](CCc1[nH]cc(CO)n1)c2ccccc2" OH4 SMILES CACTVS 3.385 "CO[CH](CCc1[nH]cc(CO)n1)c2ccccc2" OH4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CO[C@@H](CCc1[nH]cc(n1)CO)c2ccccc2" OH4 SMILES "OpenEye OEToolkits" 2.0.7 "COC(CCc1[nH]cc(n1)CO)c2ccccc2" # # 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 OH4 "SYSTEMATIC NAME" ACDLabs 12.01 "{2-[(3S)-3-methoxy-3-phenylpropyl]-1H-imidazol-4-yl}methanol" OH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-[(3~{S})-3-methoxy-3-phenyl-propyl]-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 OH4 "Create component" 2019-06-24 RCSB OH4 "Initial release" 2019-12-11 RCSB ##