data_5CJ # _chem_comp.id 5CJ _chem_comp.name "(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 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 300.316 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5CJ _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 5DIE _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 5CJ C C1 C 0 1 N N N -8.610 -3.220 19.266 3.312 2.073 -0.255 C 5CJ 1 5CJ O O1 O 0 1 N N N -8.518 -3.788 16.745 5.548 0.662 0.283 O 5CJ 2 5CJ C01 C2 C 0 1 Y N N -4.174 -2.361 24.074 -2.967 1.435 0.176 C01 5CJ 3 5CJ C02 C3 C 0 1 Y N N -2.838 -2.412 24.225 -3.858 0.371 0.116 C02 5CJ 4 5CJ C03 C4 C 0 1 Y N N -4.730 -2.539 22.864 -1.607 1.205 0.076 C03 5CJ 5 5CJ C04 C5 C 0 1 N N S -4.586 -2.972 20.379 0.350 -0.333 -0.187 C04 5CJ 6 5CJ C05 C6 C 0 1 N N N -5.578 -1.868 19.978 1.048 0.189 1.069 C05 5CJ 7 5CJ C06 C7 C 0 1 N N N -5.573 -2.092 17.461 2.940 -1.499 0.970 C06 5CJ 8 5CJ C07 C8 C 0 1 N N S -7.176 -3.478 18.760 3.174 0.550 -0.292 C07 5CJ 9 5CJ F01 F1 F 0 1 N N N -0.768 -2.693 23.266 -4.244 -1.959 -0.097 F01 5CJ 10 5CJ C08 C9 C 0 1 N N N -6.221 -3.073 16.475 4.393 -1.475 0.442 C08 5CJ 11 5CJ C09 C10 C 0 1 Y N N -2.087 -2.643 23.133 -3.381 -0.922 -0.038 C09 5CJ 12 5CJ C10 C11 C 0 1 Y N N -2.653 -2.820 21.928 -2.017 -1.149 -0.133 C10 5CJ 13 5CJ O01 O2 O 0 1 N N N -2.245 -2.236 25.439 -5.196 0.597 0.210 O01 5CJ 14 5CJ C11 C12 C 0 1 N N N -6.577 -4.535 19.712 2.400 0.079 -1.526 C11 5CJ 15 5CJ C12 C13 C 0 1 Y N N -3.989 -2.777 21.768 -1.133 -0.084 -0.084 C12 5CJ 16 5CJ F02 F2 F 0 1 N N N -1.868 -3.045 20.888 -1.550 -2.408 -0.284 F02 5CJ 17 5CJ C13 C14 C 0 1 N N R -6.446 -2.114 18.734 2.543 -0.011 0.994 C13 5CJ 18 5CJ C14 C15 C 0 1 N N N -5.102 -4.397 20.105 0.917 0.416 -1.399 C14 5CJ 19 5CJ C15 C16 C 0 1 N N S -7.221 -3.903 17.281 4.556 -0.157 -0.338 C15 5CJ 20 5CJ F F3 F 0 1 N N N -4.954 -2.134 25.124 -3.430 2.696 0.326 F 5CJ 21 5CJ H1 H1 H 0 1 N N N -8.577 -2.916 20.323 2.321 2.526 -0.219 H1 5CJ 22 5CJ H2 H2 H 0 1 N N N -9.071 -2.420 18.669 3.878 2.365 0.629 H2 5CJ 23 5CJ H3 H3 H 0 1 N N N -9.205 -4.140 19.167 3.834 2.413 -1.150 H3 5CJ 24 5CJ H4 H4 H 0 1 N N N -9.121 -4.310 17.260 6.428 0.263 0.308 H4 5CJ 25 5CJ H5 H5 H 0 1 N N N -5.805 -2.489 22.769 -0.915 2.032 0.122 H5 5CJ 26 5CJ H6 H6 H 0 1 N N N -3.738 -2.847 19.690 0.537 -1.401 -0.294 H6 5CJ 27 5CJ H7 H7 H 0 1 N N N -4.997 -0.952 19.799 0.836 1.253 1.178 H7 5CJ 28 5CJ H8 H8 H 0 1 N N N -6.258 -1.710 20.828 0.661 -0.342 1.938 H8 5CJ 29 5CJ H9 H9 H 0 1 N N N -4.547 -2.412 17.697 2.295 -2.058 0.292 H9 5CJ 30 5CJ H10 H10 H 0 1 N N N -5.552 -1.079 17.032 2.900 -1.924 1.973 H10 5CJ 31 5CJ H11 H11 H 0 1 N N N -5.456 -3.726 16.031 5.094 -1.503 1.277 H11 5CJ 32 5CJ H12 H12 H 0 1 N N N -6.740 -2.522 15.677 4.565 -2.324 -0.219 H12 5CJ 33 5CJ H13 H13 H 0 1 N N N -2.912 -2.084 26.099 -5.630 0.751 -0.640 H13 5CJ 34 5CJ H14 H14 H 0 1 N N N -7.166 -4.510 20.640 2.804 0.570 -2.412 H14 5CJ 35 5CJ H15 H15 H 0 1 N N N -6.696 -5.516 19.228 2.515 -1.000 -1.632 H15 5CJ 36 5CJ H16 H16 H 0 1 N N N -7.197 -1.314 18.661 3.013 0.471 1.851 H16 5CJ 37 5CJ H17 H17 H 0 1 N N N -4.944 -4.989 21.018 0.391 0.103 -2.301 H17 5CJ 38 5CJ H18 H18 H 0 1 N N N -4.499 -4.818 19.287 0.796 1.489 -1.255 H18 5CJ 39 5CJ H19 H19 H 0 1 N N N -6.900 -4.954 17.229 4.836 -0.366 -1.371 H19 5CJ 40 # 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 5CJ C08 C15 SING N N 1 5CJ C08 C06 SING N N 2 5CJ O C15 SING N N 3 5CJ C15 C07 SING N N 4 5CJ C06 C13 SING N N 5 5CJ C13 C07 SING N N 6 5CJ C13 C05 SING N N 7 5CJ C07 C SING N N 8 5CJ C07 C11 SING N N 9 5CJ C11 C14 SING N N 10 5CJ C05 C04 SING N N 11 5CJ C14 C04 SING N N 12 5CJ C04 C12 SING N N 13 5CJ F02 C10 SING N N 14 5CJ C12 C10 DOUB Y N 15 5CJ C12 C03 SING Y N 16 5CJ C10 C09 SING Y N 17 5CJ C03 C01 DOUB Y N 18 5CJ C09 F01 SING N N 19 5CJ C09 C02 DOUB Y N 20 5CJ C01 C02 SING Y N 21 5CJ C01 F SING N N 22 5CJ C02 O01 SING N N 23 5CJ C H1 SING N N 24 5CJ C H2 SING N N 25 5CJ C H3 SING N N 26 5CJ O H4 SING N N 27 5CJ C03 H5 SING N N 28 5CJ C04 H6 SING N N 29 5CJ C05 H7 SING N N 30 5CJ C05 H8 SING N N 31 5CJ C06 H9 SING N N 32 5CJ C06 H10 SING N N 33 5CJ C08 H11 SING N N 34 5CJ C08 H12 SING N N 35 5CJ O01 H13 SING N N 36 5CJ C11 H14 SING N N 37 5CJ C11 H15 SING N N 38 5CJ C13 H16 SING N N 39 5CJ C14 H17 SING N N 40 5CJ C14 H18 SING N N 41 5CJ C15 H19 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 5CJ SMILES ACDLabs 12.01 "CC32CCC(c1cc(c(O)c(F)c1F)F)CC3CCC2O" 5CJ InChI InChI 1.03 "InChI=1S/C16H19F3O2/c1-16-5-4-8(6-9(16)2-3-12(16)20)10-7-11(17)15(21)14(19)13(10)18/h7-9,12,20-21H,2-6H2,1H3/t8-,9+,12-,16-/m0/s1" 5CJ InChIKey InChI 1.03 YBEWPYOAFFTAGI-YFESCLGYSA-N 5CJ SMILES_CANONICAL CACTVS 3.385 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(F)c(O)c(F)c3F" 5CJ SMILES CACTVS 3.385 "C[C]12CC[CH](C[CH]1CC[CH]2O)c3cc(F)c(O)c(F)c3F" 5CJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]2O)c3cc(c(c(c3F)F)O)F" 5CJ SMILES "OpenEye OEToolkits" 1.9.2 "CC12CCC(CC1CCC2O)c3cc(c(c(c3F)F)O)F" # 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 5CJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1S,3aR,5S,7aS)-7a-methyl-5-(2,3,5-trifluoro-4-hydroxyphenyl)octahydro-1H-inden-1-ol" 5CJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S,3aR,5S,7aS)-7a-methyl-5-[2,3,5-tris(fluoranyl)-4-oxidanyl-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 5CJ "Create component" 2015-09-04 RCSB 5CJ "Initial release" 2016-05-04 RCSB #