data_OGY # _chem_comp.id OGY _chem_comp.name "[2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-24 _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 216.279 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OGY _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 6PG8 _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 OGY C10 C1 C 0 1 Y N N -111.753 -17.502 25.393 3.056 0.389 -0.216 C10 OGY 1 OGY C13 C2 C 0 1 Y N N -109.125 -17.521 26.306 5.116 -1.302 0.522 C13 OGY 2 OGY C15 C3 C 0 1 Y N N -111.451 -16.948 26.645 3.515 -0.569 -1.101 C15 OGY 3 OGY O01 O1 O 0 1 N N N -117.147 -24.208 22.183 -5.550 -1.537 0.466 O01 OGY 4 OGY C02 C4 C 0 1 N N N -117.396 -22.894 22.599 -4.317 -1.678 -0.243 C02 OGY 5 OGY C03 C5 C 0 1 Y N N -116.157 -22.302 23.255 -3.494 -0.428 -0.073 C03 OGY 6 OGY C04 C6 C 0 1 Y N N -114.924 -22.904 23.346 -3.847 0.663 0.633 C04 OGY 7 OGY N05 N1 N 0 1 Y N N -114.163 -22.060 23.997 -2.816 1.556 0.525 N05 OGY 8 OGY C06 C7 C 0 1 Y N N -114.841 -20.967 24.314 -1.867 0.980 -0.244 C06 OGY 9 OGY C07 C8 C 0 1 N N N -114.246 -19.781 25.094 -0.551 1.604 -0.630 C07 OGY 10 OGY C08 C9 C 0 1 N N N -113.690 -18.704 24.166 0.593 0.673 -0.224 C08 OGY 11 OGY C09 C10 C 0 1 N N N -113.192 -17.465 24.918 1.930 1.306 -0.615 C09 OGY 12 OGY C11 C11 C 0 1 Y N N -110.735 -18.052 24.611 3.628 0.502 1.038 C11 OGY 13 OGY C12 C12 C 0 1 Y N N -109.423 -18.062 25.066 4.658 -0.343 1.407 C12 OGY 14 OGY C14 C13 C 0 1 Y N N -110.143 -16.970 27.089 4.549 -1.410 -0.734 C14 OGY 15 OGY N16 N2 N 0 1 Y N N -116.091 -21.113 23.837 -2.277 -0.208 -0.594 N16 OGY 16 OGY H1 H1 H 0 1 N N N -108.107 -17.525 26.667 5.924 -1.959 0.808 H1 OGY 17 OGY H2 H2 H 0 1 N N N -112.229 -16.511 27.253 3.065 -0.660 -2.078 H2 OGY 18 OGY H3 H3 H 0 1 N N N -117.928 -24.565 21.776 -6.132 -2.307 0.401 H3 OGY 19 OGY H4 H4 H 0 1 N N N -117.671 -22.283 21.726 -3.767 -2.532 0.151 H4 OGY 20 OGY H5 H5 H 0 1 N N N -118.225 -22.894 23.323 -4.524 -1.836 -1.302 H5 OGY 21 OGY H6 H6 H 0 1 N N N -114.642 -23.872 22.960 -4.768 0.805 1.180 H6 OGY 22 OGY H7 H7 H 0 1 N N N -113.202 -22.219 24.224 -2.774 2.438 0.927 H7 OGY 23 OGY H8 H8 H 0 1 N N N -113.433 -20.151 25.736 -0.526 1.762 -1.708 H8 OGY 24 OGY H9 H9 H 0 1 N N N -115.034 -19.337 25.720 -0.439 2.561 -0.120 H9 OGY 25 OGY H10 H10 H 0 1 N N N -114.485 -18.396 23.470 0.568 0.515 0.854 H10 OGY 26 OGY H11 H11 H 0 1 N N N -112.850 -19.130 23.598 0.481 -0.284 -0.734 H11 OGY 27 OGY H12 H12 H 0 1 N N N -113.302 -16.600 24.248 2.042 2.263 -0.105 H12 OGY 28 OGY H13 H13 H 0 1 N N N -113.833 -17.329 25.801 1.955 1.464 -1.694 H13 OGY 29 OGY H14 H14 H 0 1 N N N -110.970 -18.473 23.645 3.270 1.250 1.729 H14 OGY 30 OGY H15 H15 H 0 1 N N N -108.640 -18.489 24.457 5.104 -0.255 2.386 H15 OGY 31 OGY H16 H16 H 0 1 N N N -109.903 -16.555 28.057 4.907 -2.159 -1.425 H16 OGY 32 # # 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 OGY O01 C02 SING N N 1 OGY C02 C03 SING N N 2 OGY C03 C04 DOUB Y N 3 OGY C03 N16 SING Y N 4 OGY C04 N05 SING Y N 5 OGY N16 C06 DOUB Y N 6 OGY N05 C06 SING Y N 7 OGY C08 C09 SING N N 8 OGY C08 C07 SING N N 9 OGY C06 C07 SING N N 10 OGY C11 C12 DOUB Y N 11 OGY C11 C10 SING Y N 12 OGY C09 C10 SING N N 13 OGY C12 C13 SING Y N 14 OGY C10 C15 DOUB Y N 15 OGY C13 C14 DOUB Y N 16 OGY C15 C14 SING Y N 17 OGY C13 H1 SING N N 18 OGY C15 H2 SING N N 19 OGY O01 H3 SING N N 20 OGY C02 H4 SING N N 21 OGY C02 H5 SING N N 22 OGY C04 H6 SING N N 23 OGY N05 H7 SING N N 24 OGY C07 H8 SING N N 25 OGY C07 H9 SING N N 26 OGY C08 H10 SING N N 27 OGY C08 H11 SING N N 28 OGY C09 H12 SING N N 29 OGY C09 H13 SING N N 30 OGY C11 H14 SING N N 31 OGY C12 H15 SING N N 32 OGY C14 H16 SING N N 33 # # 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 OGY SMILES ACDLabs 12.01 "c1(ccccc1)CCCc2ncc(CO)n2" OGY InChI InChI 1.03 "InChI=1S/C13H16N2O/c16-10-12-9-14-13(15-12)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,16H,4,7-8,10H2,(H,14,15)" OGY InChIKey InChI 1.03 YJBVUMXRLPWRCM-UHFFFAOYSA-N OGY SMILES_CANONICAL CACTVS 3.385 "OCc1c[nH]c(CCCc2ccccc2)n1" OGY SMILES CACTVS 3.385 "OCc1c[nH]c(CCCc2ccccc2)n1" OGY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCc2[nH]cc(n2)CO" OGY SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCc2[nH]cc(n2)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 OGY "SYSTEMATIC NAME" ACDLabs 12.01 "[2-(3-phenylpropyl)-1H-imidazol-4-yl]methanol" OGY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2-(3-phenylpropyl)-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 OGY "Create component" 2019-06-24 RCSB OGY "Initial release" 2019-12-11 RCSB ##