data_JB1 # _chem_comp.id JB1 _chem_comp.name "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H46 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 430.663 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JB1 _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 2ZXM _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 JB1 C31 C31 C 0 1 N N N 16.763 -6.674 29.272 8.483 -0.425 2.251 C31 JB1 1 JB1 C30 C30 C 0 1 N N N 15.941 -5.516 29.835 7.340 -0.955 1.383 C30 JB1 2 JB1 C29 C29 C 0 1 N N N 14.469 -5.908 29.993 6.336 0.169 1.121 C29 JB1 3 JB1 C28 C28 C 0 1 N N N 13.539 -4.725 29.713 5.193 -0.360 0.253 C28 JB1 4 JB1 C22 C22 C 0 1 N N S 13.206 -4.496 28.206 4.188 0.764 -0.009 C22 JB1 5 JB1 C23 C23 C 0 1 N N N 12.481 -5.727 27.566 4.856 1.859 -0.843 C23 JB1 6 JB1 C24 C24 C 0 1 N N N 11.034 -6.131 27.928 3.897 3.043 -0.991 C24 JB1 7 JB1 O03 O03 O 0 1 N N N 10.488 -7.095 27.029 4.482 4.025 -1.847 O03 JB1 8 JB1 C20 C20 C 0 1 N N R 12.380 -3.176 27.896 2.985 0.205 -0.771 C20 JB1 9 JB1 C21 C21 C 0 1 N N N 11.570 -2.604 29.092 3.459 -0.430 -2.079 C21 JB1 10 JB1 C17 C17 C 0 1 N N R 13.390 -2.123 27.258 2.286 -0.853 0.086 C17 JB1 11 JB1 C16 C16 C 0 1 N N N 14.332 -2.821 26.204 1.860 -0.248 1.449 C16 JB1 12 JB1 C15 C15 C 0 1 N N N 14.785 -1.763 25.201 0.324 -0.460 1.561 C15 JB1 13 JB1 C14 C14 C 0 1 N N S 14.323 -0.517 25.938 0.080 -1.655 0.636 C14 JB1 14 JB1 C13 C13 C 0 1 N N R 12.899 -0.840 26.477 0.988 -1.293 -0.573 C13 JB1 15 JB1 C18 C18 C 0 1 N N N 11.736 -1.176 25.450 0.376 -0.109 -1.325 C18 JB1 16 JB1 C12 C12 C 0 1 N N N 12.468 0.375 27.376 1.021 -2.490 -1.494 C12 JB1 17 JB1 C11 C11 C 0 1 N N N 12.403 1.748 26.624 -0.383 -2.646 -2.103 C11 JB1 18 JB1 C09 C09 C 0 1 N N N 13.688 2.057 25.802 -1.449 -2.842 -1.027 C09 JB1 19 JB1 C08 C08 C 0 1 N N N 14.278 0.804 25.074 -1.302 -1.799 0.072 C08 JB1 20 JB1 C07 C07 C 0 1 N N N 14.706 0.871 23.736 -2.329 -1.066 0.503 C07 JB1 21 JB1 C06 C06 C 0 1 N N N 14.672 2.013 22.887 -3.658 -1.250 -0.086 C06 JB1 22 JB1 C05 C05 C 0 1 N N N 14.366 2.026 21.484 -4.697 -0.508 0.350 C05 JB1 23 JB1 C04 C04 C 0 1 N N N 14.384 3.382 20.701 -6.087 -0.668 -0.232 C04 JB1 24 JB1 C03 C03 C 0 1 N N R 15.183 3.298 19.366 -6.649 0.726 -0.529 C03 JB1 25 JB1 O02 O02 O 0 1 N N N 16.581 3.195 19.663 -7.981 0.603 -1.032 O02 JB1 26 JB1 C02 C02 C 0 1 N N N 14.731 2.068 18.515 -6.665 1.561 0.752 C02 JB1 27 JB1 C01 C01 C 0 1 N N S 14.802 0.730 19.324 -5.228 1.831 1.212 C01 JB1 28 JB1 O01 O01 O 0 1 N N N 14.229 -0.317 18.537 -4.536 2.585 0.215 O01 JB1 29 JB1 C10 C10 C 0 1 N N N 14.046 0.871 20.691 -4.536 0.495 1.423 C10 JB1 30 JB1 C19 C19 C 0 1 N N N 13.082 -0.105 21.021 -3.819 0.240 2.517 C19 JB1 31 JB1 H31 H31 H 0 1 N N N 16.961 -6.499 28.204 8.982 0.394 1.734 H31 JB1 32 JB1 H31A H31A H 0 0 N N N 17.717 -6.744 29.815 8.083 -0.067 3.200 H31A JB1 33 JB1 H31B H31B H 0 0 N N N 16.203 -7.613 29.392 9.199 -1.226 2.438 H31B JB1 34 JB1 H30 H30 H 0 1 N N N 16.344 -5.239 30.820 7.740 -1.313 0.435 H30 JB1 35 JB1 H30A H30A H 0 0 N N N 16.004 -4.670 29.135 6.841 -1.775 1.900 H30A JB1 36 JB1 H29 H29 H 0 1 N N N 14.239 -6.715 29.282 5.936 0.528 2.069 H29 JB1 37 JB1 H29A H29A H 0 0 N N N 14.308 -6.236 31.030 6.835 0.989 0.604 H29A JB1 38 JB1 H28 H28 H 0 1 N N N 12.592 -4.911 30.241 5.593 -0.719 -0.696 H28 JB1 39 JB1 H28A H28A H 0 0 N N N 14.068 -3.824 30.057 4.694 -1.180 0.770 H28A JB1 40 JB1 H22 H22 H 0 1 N N N 14.195 -4.365 27.742 3.855 1.182 0.940 H22 JB1 41 JB1 H23 H23 H 0 1 N N N 12.461 -5.521 26.486 5.767 2.190 -0.346 H23 JB1 42 JB1 H23A H23A H 0 0 N N N 13.062 -6.570 27.967 5.102 1.466 -1.830 H23A JB1 43 JB1 H24 H24 H 0 1 N N N 11.037 -6.563 28.940 2.957 2.698 -1.422 H24 JB1 44 JB1 H24A H24A H 0 0 N N N 10.410 -5.227 27.866 3.708 3.481 -0.011 H24A JB1 45 JB1 HO03 HO03 H 0 0 N N N 10.367 -6.699 26.174 3.928 4.806 -1.986 HO03 JB1 46 JB1 H20 H20 H 0 1 N N N 11.580 -3.426 27.183 2.287 1.013 -0.991 H20 JB1 47 JB1 H21 H21 H 0 1 N N N 12.237 -2.469 29.956 4.157 -1.238 -1.859 H21 JB1 48 JB1 H21A H21A H 0 0 N N N 11.135 -1.634 28.810 2.602 -0.828 -2.622 H21A JB1 49 JB1 H21B H21B H 0 0 N N N 10.764 -3.304 29.357 3.957 0.323 -2.689 H21B JB1 50 JB1 H17 H17 H 0 1 N N N 13.821 -1.761 28.203 2.943 -1.709 0.240 H17 JB1 51 JB1 H16 H16 H 0 1 N N N 15.206 -3.256 26.711 2.370 -0.764 2.263 H16 JB1 52 JB1 H16A H16A H 0 0 N N N 13.793 -3.629 25.688 2.094 0.817 1.475 H16A JB1 53 JB1 H15 H15 H 0 1 N N N 15.870 -1.778 25.019 0.041 -0.701 2.586 H15 JB1 54 JB1 H15A H15A H 0 0 N N N 14.383 -1.881 24.184 -0.214 0.419 1.207 H15A JB1 55 JB1 H14 H14 H 0 1 N N N 15.058 -0.298 26.726 0.410 -2.581 1.107 H14 JB1 56 JB1 H18 H18 H 0 1 N N N 10.781 -1.254 25.990 1.000 0.138 -2.184 H18 JB1 57 JB1 H18A H18A H 0 0 N N N 11.668 -0.376 24.698 -0.624 -0.373 -1.667 H18A JB1 58 JB1 H18B H18B H 0 0 N N N 11.953 -2.132 24.950 0.317 0.752 -0.659 H18B JB1 59 JB1 H12 H12 H 0 1 N N N 11.465 0.161 27.774 1.752 -2.328 -2.286 H12 JB1 60 JB1 H12A H12A H 0 0 N N N 13.236 0.478 28.157 1.280 -3.385 -0.928 H12A JB1 61 JB1 H11 H11 H 0 1 N N N 11.549 1.722 25.931 -0.621 -1.753 -2.681 H11 JB1 62 JB1 H11A H11A H 0 0 N N N 12.301 2.536 27.385 -0.388 -3.510 -2.768 H11A JB1 63 JB1 H09 H09 H 0 1 N N N 13.435 2.809 25.040 -2.437 -2.750 -1.479 H09 JB1 64 JB1 H09A H09A H 0 0 N N N 14.451 2.412 26.510 -1.344 -3.836 -0.594 H09A JB1 65 JB1 H07 H07 H 0 1 N N N 15.102 -0.038 23.308 -2.181 -0.337 1.286 H07 JB1 66 JB1 H06 H06 H 0 1 N N N 14.899 2.965 23.344 -3.806 -1.979 -0.868 H06 JB1 67 JB1 H04 H04 H 0 1 N N N 13.346 3.661 20.467 -6.034 -1.247 -1.155 H04 JB1 68 JB1 H04A H04A H 0 0 N N N 14.880 4.128 21.339 -6.729 -1.179 0.485 H04A JB1 69 JB1 H03 H03 H 0 1 N N N 14.987 4.208 18.779 -6.024 1.218 -1.274 H03 JB1 70 JB1 HO02 HO02 H 0 0 N N N 17.076 3.172 18.853 -8.048 0.089 -1.848 HO02 JB1 71 JB1 H02 H02 H 0 1 N N N 13.691 2.228 18.193 -7.168 2.509 0.560 H02 JB1 72 JB1 H02A H02A H 0 0 N N N 15.413 1.981 17.656 -7.199 1.020 1.532 H02A JB1 73 JB1 H01 H01 H 0 1 N N N 15.852 0.490 19.546 -5.242 2.388 2.149 H01 JB1 74 JB1 HO01 HO01 H 0 0 N N N 14.102 -0.011 17.647 -3.620 2.791 0.443 HO01 JB1 75 JB1 H19 H19 H 0 1 N N N 12.677 0.189 21.978 -3.337 -0.720 2.635 H19 JB1 76 JB1 H19A H19A H 0 0 N N N 12.806 -0.970 20.436 -3.719 0.992 3.285 H19A JB1 77 # 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 JB1 C31 C30 SING N N 1 JB1 C30 C29 SING N N 2 JB1 C29 C28 SING N N 3 JB1 C28 C22 SING N N 4 JB1 C22 C23 SING N N 5 JB1 C22 C20 SING N N 6 JB1 C23 C24 SING N N 7 JB1 C24 O03 SING N N 8 JB1 C20 C21 SING N N 9 JB1 C20 C17 SING N N 10 JB1 C17 C16 SING N N 11 JB1 C17 C13 SING N N 12 JB1 C16 C15 SING N N 13 JB1 C15 C14 SING N N 14 JB1 C14 C13 SING N N 15 JB1 C14 C08 SING N N 16 JB1 C13 C18 SING N N 17 JB1 C13 C12 SING N N 18 JB1 C12 C11 SING N N 19 JB1 C11 C09 SING N N 20 JB1 C09 C08 SING N N 21 JB1 C08 C07 DOUB N N 22 JB1 C07 C06 SING N N 23 JB1 C06 C05 DOUB N N 24 JB1 C05 C04 SING N N 25 JB1 C05 C10 SING N N 26 JB1 C04 C03 SING N N 27 JB1 C03 O02 SING N N 28 JB1 C03 C02 SING N N 29 JB1 C02 C01 SING N N 30 JB1 C01 O01 SING N N 31 JB1 C01 C10 SING N N 32 JB1 C10 C19 DOUB N N 33 JB1 C31 H31 SING N N 34 JB1 C31 H31A SING N N 35 JB1 C31 H31B SING N N 36 JB1 C30 H30 SING N N 37 JB1 C30 H30A SING N N 38 JB1 C29 H29 SING N N 39 JB1 C29 H29A SING N N 40 JB1 C28 H28 SING N N 41 JB1 C28 H28A SING N N 42 JB1 C22 H22 SING N N 43 JB1 C23 H23 SING N N 44 JB1 C23 H23A SING N N 45 JB1 C24 H24 SING N N 46 JB1 C24 H24A SING N N 47 JB1 O03 HO03 SING N N 48 JB1 C20 H20 SING N N 49 JB1 C21 H21 SING N N 50 JB1 C21 H21A SING N N 51 JB1 C21 H21B SING N N 52 JB1 C17 H17 SING N N 53 JB1 C16 H16 SING N N 54 JB1 C16 H16A SING N N 55 JB1 C15 H15 SING N E 56 JB1 C15 H15A SING N N 57 JB1 C14 H14 SING N N 58 JB1 C18 H18 SING N Z 59 JB1 C18 H18A SING N N 60 JB1 C18 H18B SING N N 61 JB1 C12 H12 SING N N 62 JB1 C12 H12A SING N N 63 JB1 C11 H11 SING N N 64 JB1 C11 H11A SING N N 65 JB1 C09 H09 SING N N 66 JB1 C09 H09A SING N N 67 JB1 C07 H07 SING N N 68 JB1 C06 H06 SING N N 69 JB1 C04 H04 SING N N 70 JB1 C04 H04A SING N N 71 JB1 C03 H03 SING N N 72 JB1 O02 HO02 SING N N 73 JB1 C02 H02 SING N N 74 JB1 C02 H02A SING N N 75 JB1 C01 H01 SING N N 76 JB1 O01 HO01 SING N N 77 JB1 C19 H19 SING N N 78 JB1 C19 H19A SING N N 79 # 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 JB1 SMILES ACDLabs 10.04 "OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3" JB1 SMILES_CANONICAL CACTVS 3.341 "CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C3=C" JB1 SMILES CACTVS 3.341 "CCCC[CH](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" JB1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C" JB1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C" JB1 InChI InChI 1.03 "InChI=1S/C28H46O3/c1-5-6-8-21(14-16-29)19(2)25-12-13-26-22(9-7-15-28(25,26)4)10-11-23-17-24(30)18-27(31)20(23)3/h10-11,19,21,24-27,29-31H,3,5-9,12-18H2,1-2,4H3/b22-10+,23-11-/t19-,21+,24-,25-,26+,27+,28-/m1/s1" JB1 InChIKey InChI 1.03 MBUIFNPNESWHQQ-LGKYDQOKSA-N # 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 JB1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" JB1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-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 JB1 "Create component" 2009-01-14 PDBJ JB1 "Modify descriptor" 2011-06-04 RCSB #