data_RJW # _chem_comp.id RJW _chem_comp.name "(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H34 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-29 _chem_comp.pdbx_modified_date 2016-10-07 _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 386.569 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJW _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 5L11 _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 RJW O01 O1 O 0 1 N N N 11.668 28.057 15.693 0.750 -3.331 -2.842 O01 RJW 1 RJW C02 C1 C 0 1 N N R 12.544 27.272 14.914 0.415 -2.046 -2.316 C02 RJW 2 RJW C03 C2 C 0 1 N N N 13.205 28.175 13.882 0.701 -0.956 -3.360 C03 RJW 3 RJW C04 C3 C 0 1 N N N 12.219 28.183 12.734 1.364 0.216 -2.622 C04 RJW 4 RJW C05 C4 C 0 1 N N R 11.586 26.770 12.641 1.475 -0.177 -1.144 C05 RJW 5 RJW C06 C5 C 0 1 N N N 10.083 26.766 12.234 2.790 0.257 -0.550 C06 RJW 6 RJW C07 C6 C 0 1 Y N N 9.081 25.733 12.607 3.153 -0.154 0.823 C07 RJW 7 RJW C08 C7 C 0 1 Y N N 9.306 24.366 12.379 3.365 -1.501 1.118 C08 RJW 8 RJW C09 C8 C 0 1 Y N N 8.370 23.366 12.738 3.704 -1.878 2.401 C09 RJW 9 RJW C10 C9 C 0 1 Y N N 7.160 23.717 13.352 3.833 -0.924 3.394 C10 RJW 10 RJW C11 C10 C 0 1 Y N N 6.916 25.079 13.600 3.624 0.414 3.108 C11 RJW 11 RJW C12 C11 C 0 1 Y N N 7.868 26.063 13.235 3.290 0.804 1.828 C12 RJW 12 RJW C13 C12 C 0 1 N N N 9.677 27.805 11.442 3.622 1.008 -1.259 C13 RJW 13 RJW C14 C13 C 0 1 N N R 11.702 26.250 14.090 1.305 -1.721 -1.102 C14 RJW 14 RJW C15 C14 C 0 1 N N N 12.360 24.858 13.992 0.469 -1.901 0.186 C15 RJW 15 RJW C16 C15 C 0 1 N N N 13.025 24.830 12.615 -0.262 -0.590 0.360 C16 RJW 16 RJW C17 C16 C 0 1 N N N 13.958 23.693 12.218 -1.462 -0.391 1.250 C17 RJW 17 RJW C18 C17 C 0 1 N N N 13.619 22.241 12.694 -2.731 -0.782 0.491 C18 RJW 18 RJW C19 C18 C 0 1 N N N 12.231 21.703 12.205 -3.949 -0.580 1.395 C19 RJW 19 RJW C20 C19 C 0 1 N N N 11.994 20.222 12.568 -5.218 -0.972 0.635 C20 RJW 20 RJW C21 C20 C 0 1 N N N 10.567 19.744 12.306 -6.436 -0.770 1.539 C21 RJW 21 RJW C22 C21 C 0 1 N N N 10.324 18.341 12.866 -7.705 -1.161 0.779 C22 RJW 22 RJW C23 C22 C 0 1 N N N 12.464 25.814 11.783 0.293 0.358 -0.374 C23 RJW 23 RJW C24 C23 C 0 1 Y N N 12.709 26.065 10.363 -0.180 1.758 -0.432 C24 RJW 24 RJW C25 C24 C 0 1 Y N N 13.968 26.477 9.901 -1.423 2.054 -0.992 C25 RJW 25 RJW C26 C25 C 0 1 Y N N 14.235 26.738 8.533 -1.859 3.362 -1.044 C26 RJW 26 RJW C27 C26 C 0 1 Y N N 13.221 26.589 7.574 -1.066 4.379 -0.542 C27 RJW 27 RJW C28 C27 C 0 1 Y N N 11.954 26.184 8.013 0.168 4.092 0.014 C28 RJW 28 RJW C29 C28 C 0 1 Y N N 11.713 25.934 9.391 0.612 2.787 0.077 C29 RJW 29 RJW H011 H1 H 0 0 N N N 11.245 27.509 16.344 0.232 -3.586 -3.618 H011 RJW 30 RJW H021 H2 H 0 0 N N N 13.298 26.749 15.520 -0.636 -2.021 -2.028 H021 RJW 31 RJW H031 H3 H 0 0 N N N 14.175 27.764 13.564 1.376 -1.342 -4.124 H031 RJW 32 RJW H032 H4 H 0 0 N N N 13.350 29.189 14.283 -0.231 -0.629 -3.820 H032 RJW 33 RJW H042 H5 H 0 0 N N N 12.740 28.422 11.795 2.357 0.398 -3.033 H042 RJW 34 RJW H041 H6 H 0 0 N N N 11.435 28.932 12.919 0.751 1.112 -2.724 H041 RJW 35 RJW H081 H7 H 0 0 N N N 10.231 24.065 11.910 3.264 -2.247 0.344 H081 RJW 36 RJW H091 H8 H 0 0 N N N 8.590 22.328 12.538 3.869 -2.920 2.631 H091 RJW 37 RJW H101 H9 H 0 0 N N N 6.437 22.964 13.626 4.098 -1.224 4.398 H101 RJW 38 RJW H111 H10 H 0 0 N N N 5.993 25.379 14.074 3.726 1.154 3.888 H111 RJW 39 RJW H121 H11 H 0 0 N N N 7.654 27.100 13.446 3.132 1.849 1.605 H121 RJW 40 RJW H131 H12 H 0 0 N N N 10.385 28.562 11.139 3.309 1.407 -2.212 H131 RJW 41 RJW H132 H13 H 0 0 N N N 8.648 27.868 11.120 4.612 1.220 -0.882 H132 RJW 42 RJW H141 H14 H 0 0 N N N 10.699 26.157 14.533 2.249 -2.266 -1.101 H141 RJW 43 RJW H151 H15 H 0 0 N N N 11.601 24.065 14.071 -0.243 -2.718 0.065 H151 RJW 44 RJW H152 H16 H 0 0 N N N 13.110 24.728 14.786 1.121 -2.089 1.038 H152 RJW 45 RJW H172 H17 H 0 0 N N N 13.994 23.673 11.119 -1.362 -1.015 2.138 H172 RJW 46 RJW H171 H18 H 0 0 N N N 14.955 23.939 12.614 -1.524 0.656 1.547 H171 RJW 47 RJW H181 H19 H 0 0 N N N 13.623 22.231 13.794 -2.830 -0.158 -0.398 H181 RJW 48 RJW H182 H20 H 0 0 N N N 14.401 21.565 12.318 -2.668 -1.829 0.194 H182 RJW 49 RJW H192 H21 H 0 0 N N N 12.181 21.808 11.111 -3.850 -1.204 2.283 H192 RJW 50 RJW H191 H22 H 0 0 N N N 11.438 22.308 12.668 -4.011 0.467 1.691 H191 RJW 51 RJW H202 H23 H 0 0 N N N 12.682 19.604 11.972 -5.317 -0.348 -0.253 H202 RJW 52 RJW H201 H24 H 0 0 N N N 12.214 20.087 13.637 -5.155 -2.019 0.338 H201 RJW 53 RJW H212 H25 H 0 0 N N N 9.864 20.444 12.782 -6.337 -1.394 2.427 H212 RJW 54 RJW H211 H26 H 0 0 N N N 10.390 19.729 11.220 -6.498 0.277 1.836 H211 RJW 55 RJW H223 H27 H 0 0 N N N 9.288 18.036 12.656 -8.573 -1.018 1.423 H223 RJW 56 RJW H221 H28 H 0 0 N N N 11.018 17.632 12.391 -7.804 -0.537 -0.109 H221 RJW 57 RJW H222 H29 H 0 0 N N N 10.492 18.346 13.953 -7.642 -2.208 0.483 H222 RJW 58 RJW H251 H30 H 0 0 N N N 14.767 26.601 10.617 -2.043 1.262 -1.384 H251 RJW 59 RJW H261 H31 H 0 0 N N N 15.222 27.053 8.228 -2.821 3.593 -1.477 H261 RJW 60 RJW H271 H32 H 0 0 N N N 13.412 26.781 6.529 -1.409 5.402 -0.590 H271 RJW 61 RJW H281 H33 H 0 0 N N N 11.154 26.061 7.298 0.782 4.890 0.404 H281 RJW 62 RJW H291 H34 H 0 0 N N N 10.723 25.631 9.699 1.576 2.564 0.512 H291 RJW 63 # 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 RJW C27 C28 DOUB Y N 1 RJW C27 C26 SING Y N 2 RJW C28 C29 SING Y N 3 RJW C26 C25 DOUB Y N 4 RJW C29 C24 DOUB Y N 5 RJW C25 C24 SING Y N 6 RJW C24 C23 SING N N 7 RJW C13 C06 DOUB N N 8 RJW C23 C16 DOUB N N 9 RJW C23 C05 SING N N 10 RJW C19 C20 SING N N 11 RJW C19 C18 SING N N 12 RJW C17 C16 SING N N 13 RJW C17 C18 SING N N 14 RJW C06 C07 SING N N 15 RJW C06 C05 SING N N 16 RJW C21 C20 SING N N 17 RJW C21 C22 SING N N 18 RJW C08 C07 DOUB Y N 19 RJW C08 C09 SING Y N 20 RJW C07 C12 SING Y N 21 RJW C16 C15 SING N N 22 RJW C05 C04 SING N N 23 RJW C05 C14 SING N N 24 RJW C04 C03 SING N N 25 RJW C09 C10 DOUB Y N 26 RJW C12 C11 DOUB Y N 27 RJW C10 C11 SING Y N 28 RJW C03 C02 SING N N 29 RJW C15 C14 SING N N 30 RJW C14 C02 SING N N 31 RJW C02 O01 SING N N 32 RJW O01 H011 SING N N 33 RJW C02 H021 SING N N 34 RJW C03 H031 SING N N 35 RJW C03 H032 SING N N 36 RJW C04 H042 SING N N 37 RJW C04 H041 SING N N 38 RJW C08 H081 SING N N 39 RJW C09 H091 SING N N 40 RJW C10 H101 SING N N 41 RJW C11 H111 SING N N 42 RJW C12 H121 SING N N 43 RJW C13 H131 SING N N 44 RJW C13 H132 SING N N 45 RJW C14 H141 SING N N 46 RJW C15 H151 SING N N 47 RJW C15 H152 SING N N 48 RJW C17 H172 SING N N 49 RJW C17 H171 SING N N 50 RJW C18 H181 SING N N 51 RJW C18 H182 SING N N 52 RJW C19 H192 SING N N 53 RJW C19 H191 SING N N 54 RJW C20 H202 SING N N 55 RJW C20 H201 SING N N 56 RJW C21 H212 SING N N 57 RJW C21 H211 SING N N 58 RJW C22 H223 SING N N 59 RJW C22 H221 SING N N 60 RJW C22 H222 SING N N 61 RJW C25 H251 SING N N 62 RJW C26 H261 SING N N 63 RJW C27 H271 SING N N 64 RJW C28 H281 SING N N 65 RJW C29 H291 SING N N 66 # 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 RJW SMILES ACDLabs 12.01 "OC1CCC2(C1CC(CCCCCC)=C2c3ccccc3)/C(c4ccccc4)=C" RJW InChI InChI 1.03 "InChI=1S/C28H34O/c1-3-4-5-8-17-24-20-25-26(29)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,29H,2-5,8,17-20H2,1H3/t25-,26+,28-/m0/s1" RJW InChIKey InChI 1.03 ZFXMYHPLTQTTFW-REUBFRLUSA-N RJW SMILES_CANONICAL CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@@H](O)[C@@H]3C1)C(=C)c4ccccc4" RJW SMILES CACTVS 3.385 "CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](O)[CH]3C1)C(=C)c4ccccc4" RJW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CCCCCCC1=C([C@@]2(CC[C@H]([C@@H]2C1)O)C(=C)c3ccccc3)c4ccccc4" RJW SMILES "OpenEye OEToolkits" 2.0.5 "CCCCCCC1=C(C2(CCC(C2C1)O)C(=C)c3ccccc3)c4ccccc4" # 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 RJW "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-ol" RJW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(1~{R},3~{a}~{R},6~{a}~{R})-5-hexyl-4-phenyl-3~{a}-(1-phenylethenyl)-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-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 RJW "Create component" 2016-07-29 RCSB RJW "Initial release" 2016-10-12 RCSB #