data_HVJ # _chem_comp.id HVJ _chem_comp.name "(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-24 _chem_comp.pdbx_modified_date 2019-02-08 _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 258.355 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVJ _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 6E5T _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 HVJ C11 C1 C 0 1 Y N N 14.279 46.218 106.237 -1.642 -0.454 1.129 C11 HVJ 1 HVJ C12 C2 C 0 1 N N N 11.375 46.200 111.576 3.202 2.855 0.842 C12 HVJ 2 HVJ C13 C3 C 0 1 Y N N 12.279 47.593 106.569 -1.040 0.976 -0.701 C13 HVJ 3 HVJ C14 C4 C 0 1 N N N 15.058 50.039 106.933 1.124 -3.177 0.425 C14 HVJ 4 HVJ C15 C5 C 0 1 N N N 16.474 48.721 108.367 0.296 -2.585 -1.794 C15 HVJ 5 HVJ C16 C6 C 0 1 Y N N 13.924 46.109 104.915 -2.980 -0.226 0.869 C16 HVJ 6 HVJ C17 C7 C 0 1 Y N N 11.966 47.485 105.222 -2.381 1.211 -0.960 C17 HVJ 7 HVJ C18 C8 C 0 1 N N N 15.548 45.476 106.665 -1.240 -1.360 2.264 C18 HVJ 8 HVJ C19 C9 C 0 1 Y N N 12.778 46.722 104.404 -3.353 0.607 -0.176 C19 HVJ 9 HVJ C10 C10 C 0 1 N N N 15.233 49.122 108.108 0.918 -2.203 -0.706 C10 HVJ 10 HVJ O01 O1 O 0 1 N N N 11.495 48.326 107.381 -0.086 1.562 -1.470 O01 HVJ 11 HVJ O02 O2 O 0 1 N N N 12.441 46.620 103.090 -4.668 0.831 -0.431 O02 HVJ 12 HVJ C03 C11 C 0 1 N N R 14.032 48.637 108.948 1.427 -0.790 -0.586 C03 HVJ 13 HVJ C04 C12 C 0 1 N N R 13.701 47.178 108.589 0.785 -0.114 0.629 C04 HVJ 14 HVJ C05 C13 C 0 1 N N N 14.224 48.706 110.455 2.947 -0.805 -0.386 C05 HVJ 15 HVJ C06 C14 C 0 1 N N N 13.008 48.231 111.249 3.457 0.637 -0.446 C06 HVJ 16 HVJ C07 C15 C 0 1 N N N 12.661 46.583 109.453 1.472 1.189 0.918 C07 HVJ 17 HVJ C08 C16 C 0 1 N N N 12.360 46.970 110.710 2.636 1.514 0.454 C08 HVJ 18 HVJ C09 C17 C 0 1 Y N N 13.458 46.992 107.128 -0.673 0.141 0.346 C09 HVJ 19 HVJ H121 H1 H 0 0 N N N 11.284 46.693 112.555 2.497 3.373 1.492 H121 HVJ 20 HVJ H123 H2 H 0 0 N N N 10.392 46.179 111.083 4.145 2.714 1.368 H123 HVJ 21 HVJ H122 H3 H 0 0 N N N 11.737 45.171 111.716 3.372 3.451 -0.055 H122 HVJ 22 HVJ H141 H4 H 0 0 N N N 13.994 50.297 106.824 2.070 -3.700 0.286 H141 HVJ 23 HVJ H142 H5 H 0 0 N N N 15.643 50.956 107.094 1.143 -2.637 1.371 H142 HVJ 24 HVJ H143 H6 H 0 0 N N N 15.408 49.536 106.020 0.308 -3.900 0.435 H143 HVJ 25 HVJ H152 H7 H 0 0 N N N 16.662 48.039 109.183 0.148 -1.886 -2.605 H152 HVJ 26 HVJ H151 H8 H 0 0 N N N 17.294 49.078 107.762 -0.069 -3.598 -1.881 H151 HVJ 27 HVJ H161 H9 H 0 0 N N N 14.550 45.532 104.250 -3.736 -0.696 1.480 H161 HVJ 28 HVJ H171 H10 H 0 0 N N N 11.101 47.990 104.818 -2.669 1.860 -1.774 H171 HVJ 29 HVJ H183 H11 H 0 0 N N N 16.418 46.140 106.550 -1.025 -0.761 3.149 H183 HVJ 30 HVJ H181 H12 H 0 0 N N N 15.457 45.170 107.718 -2.054 -2.051 2.484 H181 HVJ 31 HVJ H182 H13 H 0 0 N N N 15.681 44.584 106.035 -0.351 -1.924 1.982 H182 HVJ 32 HVJ H011 H14 H 0 0 N N N 11.842 48.300 108.265 0.175 1.039 -2.240 H011 HVJ 33 HVJ H021 H15 H 0 0 N N N 11.636 47.099 102.931 -5.038 1.588 0.043 H021 HVJ 34 HVJ H031 H16 H 0 0 N N N 13.162 49.257 108.684 1.181 -0.234 -1.490 H031 HVJ 35 HVJ H041 H17 H 0 0 N N N 14.622 46.617 108.806 0.874 -0.769 1.495 H041 HVJ 36 HVJ H051 H18 H 0 0 N N N 15.084 48.075 110.725 3.185 -1.237 0.586 H051 HVJ 37 HVJ H052 H19 H 0 0 N N N 14.434 49.750 110.731 3.415 -1.392 -1.176 H052 HVJ 38 HVJ H061 H20 H 0 0 N N N 13.327 48.038 112.284 4.499 0.666 -0.125 H061 HVJ 39 HVJ H062 H21 H 0 0 N N N 12.257 49.034 111.241 3.384 1.004 -1.469 H062 HVJ 40 HVJ H071 H22 H 0 0 N N N 12.090 45.764 109.041 0.963 1.899 1.552 H071 HVJ 41 # 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 HVJ O02 C19 SING N N 1 HVJ C19 C16 DOUB Y N 2 HVJ C19 C17 SING Y N 3 HVJ C16 C11 SING Y N 4 HVJ C17 C13 DOUB Y N 5 HVJ C11 C18 SING N N 6 HVJ C11 C09 DOUB Y N 7 HVJ C13 C09 SING Y N 8 HVJ C13 O01 SING N N 9 HVJ C14 C10 SING N N 10 HVJ C09 C04 SING N N 11 HVJ C10 C15 DOUB N N 12 HVJ C10 C03 SING N N 13 HVJ C04 C03 SING N N 14 HVJ C04 C07 SING N N 15 HVJ C03 C05 SING N N 16 HVJ C07 C08 DOUB N N 17 HVJ C05 C06 SING N N 18 HVJ C08 C06 SING N N 19 HVJ C08 C12 SING N N 20 HVJ C12 H121 SING N N 21 HVJ C12 H123 SING N N 22 HVJ C12 H122 SING N N 23 HVJ C14 H141 SING N N 24 HVJ C14 H142 SING N N 25 HVJ C14 H143 SING N N 26 HVJ C15 H152 SING N N 27 HVJ C15 H151 SING N N 28 HVJ C16 H161 SING N N 29 HVJ C17 H171 SING N N 30 HVJ C18 H183 SING N N 31 HVJ C18 H181 SING N N 32 HVJ C18 H182 SING N N 33 HVJ O01 H011 SING N N 34 HVJ O02 H021 SING N N 35 HVJ C03 H031 SING N N 36 HVJ C04 H041 SING N N 37 HVJ C05 H051 SING N N 38 HVJ C05 H052 SING N N 39 HVJ C06 H061 SING N N 40 HVJ C06 H062 SING N N 41 HVJ C07 H071 SING N N 42 # 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 HVJ SMILES ACDLabs 12.01 "c1(C)c(c(O)cc(c1)O)C2C(C(/C)=C)CCC(C)=C2" HVJ InChI InChI 1.03 "InChI=1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1" HVJ InChIKey InChI 1.03 KDZOUSULXZNDJH-LSDHHAIUSA-N HVJ SMILES_CANONICAL CACTVS 3.385 "CC(=C)[C@@H]1CCC(=C[C@H]1c2c(C)cc(O)cc2O)C" HVJ SMILES CACTVS 3.385 "CC(=C)[CH]1CCC(=C[CH]1c2c(C)cc(O)cc2O)C" HVJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)O" HVJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cc(cc(c1C2C=C(CCC2C(=C)C)C)O)O" # 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 HVJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1'R,2'R)-5',6-dimethyl-2'-(prop-1-en-2-yl)-1',2',3',4'-tetrahydro[1,1'-biphenyl]-2,4-diol" HVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-methyl-4-[(1~{R},6~{R})-3-methyl-6-prop-1-en-2-yl-cyclohex-2-en-1-yl]benzene-1,3-diol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVJ "Create component" 2018-07-24 RCSB HVJ "Initial release" 2019-02-13 RCSB #