data_5CE # _chem_comp.id 5CE _chem_comp.name "(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 F3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-04 _chem_comp.pdbx_modified_date 2016-04-29 _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 314.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CE _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 5DIG _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 5CE C01 C1 C 0 1 Y N N 6.813 4.057 -8.912 2.920 -2.369 0.229 C01 5CE 1 5CE C02 C2 C 0 1 Y N N 7.870 4.325 -8.132 3.937 -1.426 0.216 C02 5CE 2 5CE C03 C3 C 0 1 Y N N 7.610 4.697 -6.870 3.629 -0.079 0.094 C03 5CE 3 5CE C04 C4 C 0 1 Y N N 6.368 4.816 -6.360 2.311 0.320 -0.016 C04 5CE 4 5CE C05 C5 C 0 1 Y N N 5.300 4.541 -7.156 1.299 -0.622 -0.003 C05 5CE 5 5CE C06 C6 C 0 1 Y N N 5.566 4.165 -8.425 1.604 -1.966 0.119 C06 5CE 6 5CE C07 C7 C 0 1 N N S 3.843 4.641 -6.680 -0.138 -0.184 -0.122 C07 5CE 7 5CE C08 C8 C 0 1 N N N 2.897 3.427 -6.820 -0.919 -0.637 1.111 C08 5CE 8 5CE C09 C9 C 0 1 N N R 1.465 3.594 -6.263 -2.374 -0.246 1.019 C09 5CE 9 5CE C10 C10 C 0 1 N N S 0.789 4.937 -6.617 -3.049 -0.696 -0.288 C10 5CE 10 5CE C11 C11 C 0 1 N N N 1.775 6.116 -6.576 -2.200 -0.305 -1.500 C11 5CE 11 5CE C12 C12 C 0 1 N N N 3.110 5.854 -7.277 -0.774 -0.830 -1.358 C12 5CE 12 5CE C13 C13 C 0 1 N N N 1.473 3.572 -4.719 -2.578 1.280 1.022 C13 5CE 13 5CE C14 C14 C 0 1 N N N 0.337 4.506 -4.266 -4.013 1.453 0.472 C14 5CE 14 5CE C15 C15 C 0 1 N N S -0.312 5.015 -5.553 -4.328 0.182 -0.340 C15 5CE 15 5CE C16 C16 C 0 1 N N N 0.178 4.871 -8.036 -3.369 -2.192 -0.278 C16 5CE 16 5CE O01 O1 O 0 1 N N N -1.443 4.255 -5.896 -5.427 -0.516 0.248 O01 5CE 17 5CE O02 O2 O 0 1 N N N 9.148 4.228 -8.586 5.233 -1.821 0.325 O02 5CE 18 5CE C17 C17 C 0 1 N N N 6.316 5.255 -4.900 1.976 1.783 -0.149 C17 5CE 19 5CE F01 F1 F 0 1 N N N 7.474 5.575 -4.354 1.298 1.998 -1.354 F01 5CE 20 5CE F02 F2 F 0 1 N N N 5.792 4.278 -4.175 1.162 2.174 0.920 F02 5CE 21 5CE F03 F3 F 0 1 N N N 5.534 6.313 -4.730 3.156 2.535 -0.137 F03 5CE 22 5CE H1 H1 H 0 1 N N N 6.965 3.753 -9.937 3.157 -3.419 0.320 H1 5CE 23 5CE H2 H2 H 0 1 N N N 8.447 4.914 -6.223 4.419 0.657 0.084 H2 5CE 24 5CE H3 H3 H 0 1 N N N 4.737 3.940 -9.080 0.811 -2.700 0.129 H3 5CE 25 5CE H4 H4 H 0 1 N N N 3.902 4.839 -5.600 -0.185 0.901 -0.209 H4 5CE 26 5CE H5 H5 H 0 1 N N N 2.812 3.192 -7.891 -0.846 -1.721 1.200 H5 5CE 27 5CE H6 H6 H 0 1 N N N 3.362 2.580 -6.295 -0.482 -0.178 1.998 H6 5CE 28 5CE H7 H7 H 0 1 N N N 0.838 2.768 -6.631 -2.916 -0.681 1.859 H7 5CE 29 5CE H8 H8 H 0 1 N N N 1.982 6.354 -5.522 -2.648 -0.723 -2.402 H8 5CE 30 5CE H9 H9 H 0 1 N N N 1.297 6.980 -7.060 -2.174 0.782 -1.584 H9 5CE 31 5CE H10 H10 H 0 1 N N N 3.748 6.743 -7.170 -0.198 -0.569 -2.246 H10 5CE 32 5CE H11 H11 H 0 1 N N N 2.920 5.665 -8.344 -0.794 -1.913 -1.236 H11 5CE 33 5CE H12 H12 H 0 1 N N N 1.295 2.550 -4.352 -2.504 1.676 2.035 H12 5CE 34 5CE H13 H13 H 0 1 N N N 2.439 3.935 -4.338 -1.855 1.765 0.366 H13 5CE 35 5CE H14 H14 H 0 1 N N N 0.740 5.346 -3.681 -4.719 1.554 1.297 H14 5CE 36 5CE H15 H15 H 0 1 N N N -0.395 3.954 -3.659 -4.063 2.330 -0.172 H15 5CE 37 5CE H16 H16 H 0 1 N N N -0.589 6.070 -5.413 -4.561 0.445 -1.372 H16 5CE 38 5CE H17 H17 H 0 1 N N N -0.533 4.033 -8.091 -2.440 -2.762 -0.231 H17 5CE 39 5CE H18 H18 H 0 1 N N N -0.348 5.813 -8.253 -3.983 -2.427 0.591 H18 5CE 40 5CE H19 H19 H 0 1 N N N 0.980 4.720 -8.774 -3.910 -2.454 -1.188 H19 5CE 41 5CE H20 H20 H 0 1 N N N -2.097 4.332 -5.211 -6.256 -0.019 0.246 H20 5CE 42 5CE H21 H21 H 0 1 N N N 9.751 4.457 -7.888 5.661 -2.004 -0.523 H21 5CE 43 # 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 5CE C01 C06 DOUB Y N 1 5CE C01 C02 SING Y N 2 5CE O02 C02 SING N N 3 5CE C06 C05 SING Y N 4 5CE C02 C03 DOUB Y N 5 5CE C16 C10 SING N N 6 5CE C12 C07 SING N N 7 5CE C12 C11 SING N N 8 5CE C05 C07 SING N N 9 5CE C05 C04 DOUB Y N 10 5CE C03 C04 SING Y N 11 5CE C08 C07 SING N N 12 5CE C08 C09 SING N N 13 5CE C10 C11 SING N N 14 5CE C10 C09 SING N N 15 5CE C10 C15 SING N N 16 5CE C04 C17 SING N N 17 5CE C09 C13 SING N N 18 5CE O01 C15 SING N N 19 5CE C15 C14 SING N N 20 5CE C17 F03 SING N N 21 5CE C17 F01 SING N N 22 5CE C17 F02 SING N N 23 5CE C13 C14 SING N N 24 5CE C01 H1 SING N N 25 5CE C03 H2 SING N N 26 5CE C06 H3 SING N N 27 5CE C07 H4 SING N N 28 5CE C08 H5 SING N N 29 5CE C08 H6 SING N N 30 5CE C09 H7 SING N N 31 5CE C11 H8 SING N N 32 5CE C11 H9 SING N N 33 5CE C12 H10 SING N N 34 5CE C12 H11 SING N N 35 5CE C13 H12 SING N N 36 5CE C13 H13 SING N N 37 5CE C14 H14 SING N N 38 5CE C14 H15 SING N N 39 5CE C15 H16 SING N N 40 5CE C16 H17 SING N N 41 5CE C16 H18 SING N N 42 5CE C16 H19 SING N N 43 5CE O01 H20 SING N N 44 5CE O02 H21 SING N N 45 # 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 5CE SMILES ACDLabs 12.01 "c1cc(c(cc1O)C(F)(F)F)C3CC2CCC(C2(CC3)C)O" 5CE InChI InChI 1.03 "InChI=1S/C17H21F3O2/c1-16-7-6-10(8-11(16)2-5-15(16)22)13-4-3-12(21)9-14(13)17(18,19)20/h3-4,9-11,15,21-22H,2,5-8H2,1H3/t10-,11+,15-,16-/m0/s1" 5CE InChIKey InChI 1.03 XVVWOISMGPCHID-OJXGSEEGSA-N 5CE SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(O)cc3C(F)(F)F" 5CE SMILES CACTVS 3.385 "C[C]12CC[CH](C[CH]1CC[CH]2O)c3ccc(O)cc3C(F)(F)F" 5CE SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3ccc(cc3C(F)(F)F)O" 5CE SMILES "OpenEye OEToolkits" 1.9.2 "CC12CCC(CC1CCC2O)c3ccc(cc3C(F)(F)F)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 5CE "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3aR,5S,7aS)-5-[4-hydroxy-2-(trifluoromethyl)phenyl]-7a-methyloctahydro-1H-inden-1-ol" 5CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,3aR,5S,7aS)-7a-methyl-5-[4-oxidanyl-2-(trifluoromethyl)phenyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5CE "Create component" 2015-09-04 RCSB 5CE "Initial release" 2016-05-04 RCSB #