data_9GF # _chem_comp.id 9GF _chem_comp.name "2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-20 _chem_comp.pdbx_modified_date 2019-10-18 _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 376.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9GF _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 5ZOS _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 9GF CAA C1 C 0 1 N N N 21.874 -7.876 45.764 9.438 0.462 -1.763 CAA 9GF 1 9GF CAB C2 C 0 1 N N N 23.190 -7.650 45.022 7.944 0.305 -2.058 CAB 9GF 2 9GF CAC C3 C 0 1 N N N 23.093 -6.546 43.969 7.173 0.198 -0.741 CAC 9GF 3 9GF CAD C4 C 0 1 N N N 24.356 -6.456 43.111 5.680 0.041 -1.036 CAD 9GF 4 9GF CAE C5 C 0 1 N N N 24.307 -5.318 42.093 4.908 -0.067 0.280 CAE 9GF 5 9GF CAF C6 C 0 1 N N N 23.503 -5.706 40.851 3.415 -0.224 -0.015 CAF 9GF 6 9GF CAG C7 C 0 1 N N N 24.258 -5.634 39.520 2.644 -0.332 1.302 CAG 9GF 7 9GF CAH C8 C 0 1 N N N 25.290 -4.510 39.540 3.139 -1.549 2.085 CAH 9GF 8 9GF CAI C9 C 0 1 N N N 23.249 -5.322 38.417 2.869 0.934 2.131 CAI 9GF 9 9GF CAJ C10 C 0 1 Y N N 24.952 -6.964 39.194 1.173 -0.487 1.011 CAJ 9GF 10 9GF CAK C11 C 0 1 Y N N 25.706 -7.638 40.143 0.726 -0.512 -0.297 CAK 9GF 11 9GF CAL C12 C 0 1 Y N N 26.316 -8.842 39.825 -0.622 -0.653 -0.567 CAL 9GF 12 9GF CAM C13 C 0 1 Y N N 26.201 -9.379 38.549 -1.527 -0.770 0.470 CAM 9GF 13 9GF CAN C14 C 0 1 N N R 26.873 -10.720 38.168 -2.997 -0.924 0.175 CAN 9GF 14 9GF CAO C15 C 0 1 N N N 25.765 -11.777 38.160 -3.221 -2.189 -0.655 CAO 9GF 15 9GF CAP C16 C 0 1 N N R 26.293 -13.193 37.933 -4.713 -2.346 -0.954 CAP 9GF 16 9GF CAR C17 C 0 1 N N N 27.397 -13.567 38.929 -5.206 -1.128 -1.739 CAR 9GF 17 9GF CAS C18 C 0 1 N N N 28.515 -12.528 38.971 -4.982 0.138 -0.909 CAS 9GF 18 9GF CAT C19 C 0 1 N N R 28.009 -11.089 39.142 -3.490 0.294 -0.610 CAT 9GF 19 9GF CAU C20 C 0 1 N N N 29.226 -10.165 38.960 -3.266 1.560 0.220 CAU 9GF 20 9GF CAV C21 C 0 1 N N N 29.606 -9.533 40.296 -3.643 2.788 -0.612 CAV 9GF 21 9GF CAW C22 C 0 1 N N N 31.109 -9.427 40.515 -3.419 4.054 0.218 CAW 9GF 22 9GF CAY C23 C 0 1 Y N N 25.444 -8.706 37.599 -1.081 -0.746 1.784 CAY 9GF 23 9GF CBA C24 C 0 1 Y N N 24.827 -7.507 37.924 0.273 -0.609 2.052 CBA 9GF 24 9GF OAQ O1 O 0 1 N N N 25.226 -14.099 38.084 -4.922 -3.528 -1.729 OAQ 9GF 25 9GF OAX O2 O 0 1 N N N 31.373 -8.113 40.918 -3.771 5.201 -0.559 OAX 9GF 26 9GF OAZ O3 O 0 1 N N N 25.303 -9.233 36.309 -1.969 -0.866 2.806 OAZ 9GF 27 9GF H1 H1 H 0 1 N N N 22.004 -8.678 46.506 9.987 0.539 -2.701 H1 9GF 28 9GF H2 H2 H 0 1 N N N 21.578 -6.948 46.275 9.598 1.364 -1.173 H2 9GF 29 9GF H3 H3 H 0 1 N N N 21.093 -8.164 45.045 9.791 -0.405 -1.205 H3 9GF 30 9GF H4 H4 H 0 1 N N N 23.478 -8.587 44.523 7.591 1.173 -2.616 H4 9GF 31 9GF H5 H5 H 0 1 N N N 23.963 -7.371 45.754 7.784 -0.597 -2.648 H5 9GF 32 9GF H6 H6 H 0 1 N N N 22.941 -5.583 44.478 7.526 -0.670 -0.183 H6 9GF 33 9GF H7 H7 H 0 1 N N N 22.234 -6.755 43.315 7.334 1.100 -0.151 H7 9GF 34 9GF H8 H8 H 0 1 N N N 24.480 -7.405 42.570 5.327 0.908 -1.594 H8 9GF 35 9GF H9 H9 H 0 1 N N N 25.219 -6.296 43.774 5.519 -0.862 -1.627 H9 9GF 36 9GF H10 H10 H 0 1 N N N 25.334 -5.067 41.789 5.261 -0.934 0.838 H10 9GF 37 9GF H11 H11 H 0 1 N N N 23.838 -4.440 42.562 5.069 0.835 0.871 H11 9GF 38 9GF H12 H12 H 0 1 N N N 22.637 -5.031 40.785 3.062 0.643 -0.573 H12 9GF 39 9GF H13 H13 H 0 1 N N N 23.153 -6.740 40.985 3.254 -1.126 -0.605 H13 9GF 40 9GF H14 H14 H 0 1 N N N 26.033 -4.707 40.327 4.203 -1.438 2.295 H14 9GF 41 9GF H15 H15 H 0 1 N N N 25.795 -4.459 38.564 2.589 -1.626 3.023 H15 9GF 42 9GF H16 H16 H 0 1 N N N 24.786 -3.553 39.743 2.978 -2.451 1.495 H16 9GF 43 9GF H17 H17 H 0 1 N N N 22.744 -4.370 38.639 3.933 1.046 2.341 H17 9GF 44 9GF H18 H18 H 0 1 N N N 23.773 -5.243 37.453 2.516 1.801 1.572 H18 9GF 45 9GF H19 H19 H 0 1 N N N 22.503 -6.129 38.364 2.319 0.857 3.069 H19 9GF 46 9GF H20 H20 H 0 1 N N N 25.819 -7.223 41.134 1.432 -0.420 -1.109 H20 9GF 47 9GF H21 H21 H 0 1 N N N 26.886 -9.367 40.577 -0.969 -0.671 -1.590 H21 9GF 48 9GF H22 H22 H 0 1 N N N 27.290 -10.631 37.154 -3.549 -1.000 1.111 H22 9GF 49 9GF H23 H23 H 0 1 N N N 25.055 -11.534 37.356 -2.668 -2.113 -1.591 H23 9GF 50 9GF H24 H24 H 0 1 N N N 25.245 -11.748 39.129 -2.869 -3.057 -0.096 H24 9GF 51 9GF H25 H25 H 0 1 N N N 26.705 -13.255 36.915 -5.265 -2.422 -0.018 H25 9GF 52 9GF H26 H26 H 0 1 N N N 26.954 -13.651 39.933 -4.653 -1.051 -2.675 H26 9GF 53 9GF H27 H27 H 0 1 N N N 27.826 -14.536 38.635 -6.269 -1.239 -1.952 H27 9GF 54 9GF H28 H28 H 0 1 N N N 29.179 -12.766 39.815 -5.333 1.005 -1.468 H28 9GF 55 9GF H29 H29 H 0 1 N N N 29.081 -12.588 38.030 -5.535 0.061 0.027 H29 9GF 56 9GF H30 H30 H 0 1 N N N 27.635 -10.972 40.170 -2.937 0.371 -1.546 H30 9GF 57 9GF H31 H31 H 0 1 N N N 30.075 -10.752 38.580 -3.887 1.523 1.115 H31 9GF 58 9GF H32 H32 H 0 1 N N N 28.977 -9.372 38.240 -2.217 1.625 0.508 H32 9GF 59 9GF H33 H33 H 0 1 N N N 29.177 -8.521 40.337 -3.021 2.825 -1.506 H33 9GF 60 9GF H34 H34 H 0 1 N N N 29.179 -10.145 41.104 -4.692 2.723 -0.900 H34 9GF 61 9GF H35 H35 H 0 1 N N N 31.427 -10.133 41.296 -4.040 4.016 1.113 H35 9GF 62 9GF H36 H36 H 0 1 N N N 31.643 -9.650 39.580 -2.370 4.118 0.507 H36 9GF 63 9GF H37 H37 H 0 1 N N N 24.242 -6.990 37.178 0.622 -0.590 3.074 H37 9GF 64 9GF H38 H38 H 0 1 N N N 25.540 -14.985 37.945 -5.848 -3.691 -1.956 H38 9GF 65 9GF H39 H39 H 0 1 N N N 32.306 -8.008 41.065 -3.654 6.041 -0.095 H39 9GF 66 9GF H40 H40 H 0 1 N N N 25.781 -10.051 36.247 -2.319 -0.023 3.124 H40 9GF 67 # # 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 9GF OAZ CAY SING N N 1 9GF CAY CBA DOUB Y N 2 9GF CAY CAM SING Y N 3 9GF CBA CAJ SING Y N 4 9GF CAP OAQ SING N N 5 9GF CAP CAO SING N N 6 9GF CAP CAR SING N N 7 9GF CAO CAN SING N N 8 9GF CAN CAM SING N N 9 9GF CAN CAT SING N N 10 9GF CAI CAG SING N N 11 9GF CAM CAL DOUB Y N 12 9GF CAR CAS SING N N 13 9GF CAU CAT SING N N 14 9GF CAU CAV SING N N 15 9GF CAS CAT SING N N 16 9GF CAJ CAG SING N N 17 9GF CAJ CAK DOUB Y N 18 9GF CAG CAH SING N N 19 9GF CAG CAF SING N N 20 9GF CAL CAK SING Y N 21 9GF CAV CAW SING N N 22 9GF CAW OAX SING N N 23 9GF CAF CAE SING N N 24 9GF CAE CAD SING N N 25 9GF CAD CAC SING N N 26 9GF CAC CAB SING N N 27 9GF CAB CAA SING N N 28 9GF CAA H1 SING N N 29 9GF CAA H2 SING N N 30 9GF CAA H3 SING N N 31 9GF CAB H4 SING N N 32 9GF CAB H5 SING N N 33 9GF CAC H6 SING N N 34 9GF CAC H7 SING N N 35 9GF CAD H8 SING N N 36 9GF CAD H9 SING N N 37 9GF CAE H10 SING N N 38 9GF CAE H11 SING N N 39 9GF CAF H12 SING N N 40 9GF CAF H13 SING N N 41 9GF CAH H14 SING N N 42 9GF CAH H15 SING N N 43 9GF CAH H16 SING N N 44 9GF CAI H17 SING N N 45 9GF CAI H18 SING N N 46 9GF CAI H19 SING N N 47 9GF CAK H20 SING N N 48 9GF CAL H21 SING N N 49 9GF CAN H22 SING N N 50 9GF CAO H23 SING N N 51 9GF CAO H24 SING N N 52 9GF CAP H25 SING N N 53 9GF CAR H26 SING N N 54 9GF CAR H27 SING N N 55 9GF CAS H28 SING N N 56 9GF CAS H29 SING N N 57 9GF CAT H30 SING N N 58 9GF CAU H31 SING N N 59 9GF CAU H32 SING N N 60 9GF CAV H33 SING N N 61 9GF CAV H34 SING N N 62 9GF CAW H35 SING N N 63 9GF CAW H36 SING N N 64 9GF CBA H37 SING N N 65 9GF OAQ H38 SING N N 66 9GF OAX H39 SING N N 67 9GF OAZ H40 SING N N 68 # # 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 9GF SMILES ACDLabs 12.01 "CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O" 9GF InChI InChI 1.03 "InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1" 9GF InChIKey InChI 1.03 YNZFFALZMRAPHQ-SYYKKAFVSA-N 9GF SMILES_CANONICAL CACTVS 3.385 "CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1" 9GF SMILES CACTVS 3.385 "CCCCCCC(C)(C)c1ccc([CH]2C[CH](O)CC[CH]2CCCO)c(O)c1" 9GF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCC(C)(C)c1ccc(c(c1)O)[C@@H]2C[C@@H](CC[C@H]2CCCO)O" 9GF SMILES "OpenEye OEToolkits" 2.0.6 "CCCCCCC(C)(C)c1ccc(c(c1)O)C2CC(CCC2CCCO)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 9GF "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol" 9GF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(2-methyloctan-2-yl)-2-[(1~{R},2~{R},5~{R})-5-oxidanyl-2-(3-oxidanylpropyl)cyclohexyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9GF "Create component" 2018-04-20 PDBJ 9GF "Initial release" 2019-10-23 RCSB 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