data_JC1 # _chem_comp.id JC1 _chem_comp.name "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,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 JC1 _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 2ZXN _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 JC1 C31 C31 C 0 1 N N N 7.564 -5.735 26.282 7.665 -1.916 -1.577 C31 JC1 1 JC1 C30 C30 C 0 1 N N N 8.274 -5.418 27.586 6.431 -1.860 -0.675 C30 JC1 2 JC1 C29 C29 C 0 1 N N N 9.509 -4.561 27.346 5.926 -0.418 -0.590 C29 JC1 3 JC1 C28 C28 C 0 1 N N N 10.757 -5.236 27.928 4.692 -0.362 0.312 C28 JC1 4 JC1 C22 C22 C 0 1 N N S 12.018 -4.333 27.909 4.187 1.080 0.397 C22 JC1 5 JC1 C23 C23 C 0 1 N N N 12.660 -4.330 29.329 3.734 1.544 -0.989 C23 JC1 6 JC1 C24 C24 C 0 1 N N N 11.812 -3.704 30.454 3.467 3.050 -0.961 C24 JC1 7 JC1 O03 O03 O 0 1 N N N 11.039 -2.581 30.022 3.147 3.502 -2.278 O03 JC1 8 JC1 C20 C20 C 0 1 N N S 13.113 -4.701 26.820 3.008 1.151 1.369 C20 JC1 9 JC1 C21 C21 C 0 1 N N N 13.846 -6.015 27.158 3.501 1.634 2.735 C21 JC1 10 JC1 C17 C17 C 0 1 N N R 14.128 -3.491 26.544 2.382 -0.237 1.514 C17 JC1 11 JC1 C16 C16 C 0 1 N N N 15.291 -3.815 25.540 1.506 -0.302 2.793 C16 JC1 12 JC1 C15 C15 C 0 1 N N N 15.726 -2.517 24.847 0.081 -0.713 2.325 C15 JC1 13 JC1 C14 C14 C 0 1 N N S 14.925 -1.472 25.633 0.354 -1.437 1.005 C14 JC1 14 JC1 C13 C13 C 0 1 N N R 13.551 -2.155 25.949 1.423 -0.507 0.365 C13 JC1 15 JC1 C18 C18 C 0 1 N N N 12.567 -2.423 24.729 0.761 0.805 -0.060 C18 JC1 16 JC1 C12 C12 C 0 1 N N N 12.837 -1.214 26.994 1.957 -1.204 -0.865 C12 JC1 17 JC1 C11 C11 C 0 1 N N N 12.608 0.252 26.497 0.822 -1.251 -1.901 C11 JC1 18 JC1 C09 C09 C 0 1 N N N 13.868 0.886 25.860 -0.403 -1.992 -1.368 C09 JC1 19 JC1 C08 C08 C 0 1 N N N 14.591 -0.113 24.912 -0.775 -1.488 0.019 C08 JC1 20 JC1 C07 C07 C 0 1 N N N 14.881 0.123 23.557 -2.017 -1.120 0.335 C07 JC1 21 JC1 C06 C06 C 0 1 N N N 14.673 1.183 22.654 -3.080 -1.191 -0.670 C06 JC1 22 JC1 C05 C05 C 0 1 N N N 14.299 1.166 21.289 -4.337 -0.818 -0.350 C05 JC1 23 JC1 C04 C04 C 0 1 N N N 14.170 2.580 20.664 -5.465 -0.877 -1.360 C04 JC1 24 JC1 C03 C03 C 0 1 N N R 14.890 2.657 19.293 -6.241 0.442 -1.294 C03 JC1 25 JC1 O02 O02 O 0 1 N N N 16.302 2.551 19.506 -7.343 0.390 -2.203 O02 JC1 26 JC1 C02 C02 C 0 1 N N N 14.432 1.508 18.347 -6.764 0.665 0.125 C02 JC1 27 JC1 C01 C01 C 0 1 N N S 14.668 0.103 18.993 -5.588 0.879 1.083 C01 JC1 28 JC1 O01 O01 O 0 1 N N N 14.114 -0.908 18.152 -4.863 2.050 0.702 O01 JC1 29 JC1 C10 C10 C 0 1 N N N 14.035 0.054 20.433 -4.681 -0.338 1.005 C10 JC1 30 JC1 C19 C19 C 0 1 N N N 13.247 -1.050 20.802 -4.216 -0.941 2.099 C19 JC1 31 JC1 H31 H31 H 0 1 N N N 6.482 -5.812 26.462 7.403 -1.564 -2.574 H31 JC1 32 JC1 H31A H31A H 0 0 N N N 7.758 -4.933 25.555 8.448 -1.280 -1.162 H31A JC1 33 JC1 H31B H31B H 0 0 N N N 7.938 -6.690 25.884 8.025 -2.943 -1.637 H31B JC1 34 JC1 H30 H30 H 0 1 N N N 7.583 -4.871 28.244 5.648 -2.495 -1.090 H30 JC1 35 JC1 H30A H30A H 0 0 N N N 8.590 -6.364 28.051 6.694 -2.212 0.323 H30A JC1 36 JC1 H29 H29 H 0 1 N N N 9.646 -4.423 26.263 6.708 0.217 -0.175 H29 JC1 37 JC1 H29A H29A H 0 0 N N N 9.368 -3.589 27.841 5.663 -0.066 -1.588 H29A JC1 38 JC1 H28 H28 H 0 1 N N N 10.544 -5.505 28.973 3.909 -0.997 -0.103 H28 JC1 39 JC1 H28A H28A H 0 0 N N N 10.975 -6.112 27.299 4.954 -0.714 1.310 H28A JC1 40 JC1 H22 H22 H 0 1 N N N 11.663 -3.334 27.617 4.990 1.726 0.752 H22 JC1 41 JC1 H23 H23 H 0 1 N N N 12.849 -5.378 29.605 4.514 1.327 -1.718 H23 JC1 42 JC1 H23A H23A H 0 0 N N N 13.561 -3.704 29.249 2.820 1.018 -1.268 H23A JC1 43 JC1 H24 H24 H 0 1 N N N 11.121 -4.472 30.832 2.631 3.259 -0.292 H24 JC1 44 JC1 H24A H24A H 0 0 N N N 12.507 -3.345 31.228 4.356 3.570 -0.604 H24A JC1 45 JC1 HO03 HO03 H 0 0 N N N 10.868 -2.010 30.762 2.966 4.450 -2.336 HO03 JC1 46 JC1 H20 H20 H 0 1 N N N 12.574 -4.874 25.877 2.262 1.848 0.986 H20 JC1 47 JC1 H21 H21 H 0 1 N N N 14.021 -6.586 26.234 4.228 0.924 3.130 H21 JC1 48 JC1 H21A H21A H 0 0 N N N 14.810 -5.785 27.634 3.970 2.612 2.627 H21A JC1 49 JC1 H21B H21B H 0 0 N N N 13.230 -6.612 27.847 2.657 1.709 3.420 H21B JC1 50 JC1 H17 H17 H 0 1 N N N 14.448 -3.354 27.587 3.159 -1.000 1.549 H17 JC1 51 JC1 H16 H16 H 0 1 N N N 16.143 -4.246 26.087 1.903 -1.048 3.481 H16 JC1 52 JC1 H16A H16A H 0 0 N N N 14.943 -4.539 24.789 1.474 0.675 3.275 H16A JC1 53 JC1 H15 H15 H 0 1 N N N 16.811 -2.350 24.917 -0.384 -1.386 3.046 H15 JC1 54 JC1 H15A H15A H 0 0 N N N 15.536 -2.504 23.764 -0.541 0.168 2.162 H15A JC1 55 JC1 H14 H14 H 0 1 N N N 15.556 -1.189 26.489 0.761 -2.431 1.187 H14 JC1 56 JC1 H18 H18 H 0 1 N N N 11.533 -2.485 25.098 1.465 1.394 -0.646 H18 JC1 57 JC1 H18A H18A H 0 0 N N N 12.649 -1.599 24.004 -0.122 0.588 -0.662 H18A JC1 58 JC1 H18B H18B H 0 0 N N N 12.839 -3.370 24.240 0.466 1.367 0.827 H18B JC1 59 JC1 H12 H12 H 0 1 N N N 11.853 -1.650 27.222 2.803 -0.648 -1.268 H12 JC1 60 JC1 H12A H12A H 0 0 N N N 13.502 -1.151 27.868 2.267 -2.218 -0.611 H12A JC1 61 JC1 H11 H11 H 0 1 N N N 11.810 0.238 25.740 0.535 -0.231 -2.160 H11 JC1 62 JC1 H11A H11A H 0 0 N N N 12.344 0.859 27.376 1.180 -1.755 -2.798 H11A JC1 63 JC1 H09 H09 H 0 1 N N N 13.565 1.770 25.279 -1.242 -1.833 -2.045 H09 JC1 64 JC1 H09A H09A H 0 0 N N N 14.563 1.162 26.667 -0.182 -3.058 -1.315 H09A JC1 65 JC1 H07 H07 H 0 1 N N N 15.387 -0.713 23.096 -2.239 -0.768 1.332 H07 JC1 66 JC1 H06 H06 H 0 1 N N N 14.823 2.168 23.070 -2.859 -1.543 -1.666 H06 JC1 67 JC1 H04 H04 H 0 1 N N N 13.104 2.809 20.519 -5.054 -1.012 -2.361 H04 JC1 68 JC1 H04A H04A H 0 0 N N N 14.638 3.306 21.345 -6.129 -1.707 -1.120 H04A JC1 69 JC1 H03 H03 H 0 1 N N N 14.636 3.617 18.819 -5.582 1.265 -1.571 H03 JC1 70 JC1 HO02 HO02 H 0 0 N N N 16.748 2.528 18.668 -7.086 0.255 -3.126 HO02 JC1 71 JC1 H02 H02 H 0 1 N N N 13.358 1.627 18.140 -7.408 1.544 0.140 H02 JC1 72 JC1 H02A H02A H 0 0 N N N 15.023 1.566 17.421 -7.335 -0.207 0.442 H02A JC1 73 JC1 H01 H01 H 0 1 N N N 15.748 -0.079 19.093 -5.959 0.993 2.102 H01 JC1 74 JC1 HO01 HO01 H 0 0 N N N 13.991 -0.560 17.277 -4.104 2.245 1.268 HO01 JC1 75 JC1 H19 H19 H 0 1 N N N 12.924 -0.861 21.815 -3.572 -1.802 2.008 H19 JC1 76 JC1 H19A H19A H 0 0 N N N 13.012 -1.912 20.195 -4.485 -0.567 3.076 H19A JC1 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 JC1 C31 C30 SING N N 1 JC1 C30 C29 SING N N 2 JC1 C29 C28 SING N N 3 JC1 C28 C22 SING N N 4 JC1 C22 C23 SING N N 5 JC1 C22 C20 SING N N 6 JC1 C23 C24 SING N N 7 JC1 C24 O03 SING N N 8 JC1 C20 C21 SING N N 9 JC1 C20 C17 SING N N 10 JC1 C17 C16 SING N N 11 JC1 C17 C13 SING N N 12 JC1 C16 C15 SING N N 13 JC1 C15 C14 SING N N 14 JC1 C14 C13 SING N N 15 JC1 C14 C08 SING N N 16 JC1 C13 C18 SING N N 17 JC1 C13 C12 SING N N 18 JC1 C12 C11 SING N N 19 JC1 C11 C09 SING N N 20 JC1 C09 C08 SING N N 21 JC1 C08 C07 DOUB N N 22 JC1 C07 C06 SING N N 23 JC1 C06 C05 DOUB N N 24 JC1 C05 C04 SING N N 25 JC1 C05 C10 SING N N 26 JC1 C04 C03 SING N N 27 JC1 C03 O02 SING N N 28 JC1 C03 C02 SING N N 29 JC1 C02 C01 SING N N 30 JC1 C01 O01 SING N N 31 JC1 C01 C10 SING N N 32 JC1 C10 C19 DOUB N N 33 JC1 C31 H31 SING N N 34 JC1 C31 H31A SING N N 35 JC1 C31 H31B SING N N 36 JC1 C30 H30 SING N N 37 JC1 C30 H30A SING N N 38 JC1 C29 H29 SING N N 39 JC1 C29 H29A SING N N 40 JC1 C28 H28 SING N N 41 JC1 C28 H28A SING N N 42 JC1 C22 H22 SING N N 43 JC1 C23 H23 SING N N 44 JC1 C23 H23A SING N N 45 JC1 C24 H24 SING N N 46 JC1 C24 H24A SING N N 47 JC1 O03 HO03 SING N N 48 JC1 C20 H20 SING N N 49 JC1 C21 H21 SING N N 50 JC1 C21 H21A SING N N 51 JC1 C21 H21B SING N N 52 JC1 C17 H17 SING N N 53 JC1 C16 H16 SING N N 54 JC1 C16 H16A SING N N 55 JC1 C15 H15 SING N E 56 JC1 C15 H15A SING N N 57 JC1 C14 H14 SING N N 58 JC1 C18 H18 SING N Z 59 JC1 C18 H18A SING N N 60 JC1 C18 H18B SING N N 61 JC1 C12 H12 SING N N 62 JC1 C12 H12A SING N N 63 JC1 C11 H11 SING N N 64 JC1 C11 H11A SING N N 65 JC1 C09 H09 SING N N 66 JC1 C09 H09A SING N N 67 JC1 C07 H07 SING N N 68 JC1 C06 H06 SING N N 69 JC1 C04 H04 SING N N 70 JC1 C04 H04A SING N N 71 JC1 C03 H03 SING N N 72 JC1 O02 HO02 SING N N 73 JC1 C02 H02 SING N N 74 JC1 C02 H02A SING N N 75 JC1 C01 H01 SING N N 76 JC1 O01 HO01 SING N N 77 JC1 C19 H19 SING N N 78 JC1 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 JC1 SMILES ACDLabs 10.04 "OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)CCO)CCC12)CC(O)C3" JC1 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" JC1 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" JC1 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" JC1 SMILES "OpenEye OEToolkits" 1.5.0 "CCCCC(CCO)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C" JC1 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+/m0/s1" JC1 InChIKey InChI 1.03 MBUIFNPNESWHQQ-LZGZZAKVSA-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 JC1 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1S,2S)-2-(2-hydroxyethyl)-1-methylhexyl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" JC1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,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 JC1 "Create component" 2009-01-14 PDBJ JC1 "Modify descriptor" 2011-06-04 RCSB #