data_ICJ # _chem_comp.id ICJ _chem_comp.name ;(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2S,4R)-2-butyl-4-hydroxy-1,5-dimethylhexyl]-7a-methyloctahydro-4H-inden-4-yli dene}ethylidene]-4-methylidenecyclohexane-1,3-diol ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H52 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "22S-butyl-1a,24R-dihydroxyvitamin D3" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-03-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 472.743 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICJ _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 3AFR _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 ICJ O1 O1 O 0 1 N N N 58.511 3.354 23.742 -4.700 2.597 0.481 O1 ICJ 1 ICJ O2 O2 O 0 1 N N N 56.026 6.671 22.399 -8.289 1.101 -1.010 O2 ICJ 2 ICJ O3 O3 O 0 1 N N N 62.239 -3.881 14.031 3.489 2.760 0.875 O3 ICJ 3 ICJ C01 C01 C 0 1 N N S 57.910 4.304 22.856 -5.480 1.810 1.383 C01 ICJ 4 ICJ C02 C02 C 0 1 N N N 58.028 5.737 23.461 -6.925 1.730 0.881 C02 ICJ 5 ICJ C03 C03 C 0 1 N N R 57.430 6.832 22.490 -6.962 1.040 -0.483 C03 ICJ 6 ICJ C04 C04 C 0 1 N N N 58.018 6.712 21.062 -6.540 -0.425 -0.335 C04 ICJ 7 ICJ C05 C05 C 0 1 N N N 58.172 5.260 20.541 -5.154 -0.463 0.276 C05 ICJ 8 ICJ C06 C06 C 0 1 N N N 57.877 5.138 19.169 -4.180 -1.250 -0.227 C06 ICJ 9 ICJ C07 C07 C 0 1 N N N 57.946 3.986 18.390 -2.852 -1.259 0.391 C07 ICJ 10 ICJ C08 C08 C 0 1 N N N 58.120 3.939 17.013 -1.891 -2.036 -0.106 C08 ICJ 11 ICJ C09 C09 C 0 1 N N N 58.254 5.206 16.102 -2.112 -2.935 -1.314 C09 ICJ 12 ICJ C10 C10 C 0 1 N N N 58.582 4.253 21.461 -4.920 0.403 1.450 C10 ICJ 13 ICJ C11 C11 C 0 1 N N N 59.575 5.200 15.303 -1.010 -2.728 -2.351 C11 ICJ 14 ICJ C12 C12 C 0 1 N N N 59.918 3.782 14.726 0.389 -2.774 -1.714 C12 ICJ 15 ICJ C13 C13 C 0 1 N N R 59.800 2.607 15.778 0.450 -1.685 -0.669 C13 ICJ 16 ICJ C14 C14 C 0 1 N N S 58.293 2.611 16.205 -0.511 -2.082 0.481 C14 ICJ 17 ICJ C15 C15 C 0 1 N N N 58.071 1.274 16.957 -0.174 -1.019 1.528 C15 ICJ 18 ICJ C16 C16 C 0 1 N N N 59.076 0.349 16.251 1.377 -0.941 1.451 C16 ICJ 19 ICJ C17 C17 C 0 1 N N R 59.869 1.175 15.172 1.770 -1.445 0.048 C17 ICJ 20 ICJ C18 C18 C 0 1 N N N 60.900 2.765 16.920 -0.024 -0.367 -1.283 C18 ICJ 21 ICJ C19 C19 C 0 1 N N N 59.559 3.256 21.230 -4.248 -0.031 2.516 C19 ICJ 22 ICJ C20 C20 C 0 1 N N R 61.269 0.526 14.811 2.582 -0.373 -0.680 C20 ICJ 23 ICJ C21 C21 C 0 1 N N N 62.041 1.370 13.747 2.995 -0.893 -2.058 C21 ICJ 24 ICJ C22 C22 C 0 1 N N S 61.128 -0.965 14.323 3.833 -0.040 0.135 C22 ICJ 25 ICJ C23 C23 C 0 1 N N N 62.549 -1.534 14.085 4.579 1.121 -0.526 C23 ICJ 26 ICJ C24 C24 C 0 1 N N R 62.845 -2.865 14.812 3.708 2.378 -0.484 C24 ICJ 27 ICJ C25 C25 C 0 1 N N N 64.372 -3.158 14.990 4.415 3.514 -1.226 C25 ICJ 28 ICJ C26 C26 C 0 1 N N N 65.144 -3.025 13.653 3.544 4.771 -1.183 C26 ICJ 29 ICJ C27 C27 C 0 1 N N N 65.002 -2.168 15.983 5.759 3.802 -0.554 C27 ICJ 30 ICJ C28 C28 C 0 1 N N N 60.330 -1.087 12.999 4.746 -1.266 0.193 C28 ICJ 31 ICJ C29 C29 C 0 1 N N N 58.870 -1.526 13.130 5.935 -0.974 1.110 C29 ICJ 32 ICJ C30 C30 C 0 1 N N N 58.278 -1.839 11.753 6.848 -2.201 1.168 C30 ICJ 33 ICJ C31 C31 C 0 1 N N N 58.086 -0.567 10.898 8.038 -1.909 2.085 C31 ICJ 34 ICJ HO1 HO1 H 0 1 N N N 58.437 2.483 23.370 -3.772 2.688 0.740 HO1 ICJ 35 ICJ HO2 HO2 H 0 1 N N N 55.668 7.330 21.815 -8.388 0.681 -1.876 HO2 ICJ 36 ICJ HO3 HO3 H 0 1 N N N 62.392 -4.726 14.436 4.299 2.958 1.364 HO3 ICJ 37 ICJ H01 H01 H 0 1 N N N 56.847 4.050 22.734 -5.460 2.261 2.375 H01 ICJ 38 ICJ H02 H02 H 0 1 N N N 57.474 5.766 24.411 -7.525 1.161 1.591 H02 ICJ 39 ICJ H02A H02A H 0 0 N N N 59.091 5.961 23.634 -7.333 2.737 0.789 H02A ICJ 40 ICJ H03 H03 H 0 1 N N N 57.690 7.817 22.905 -6.278 1.546 -1.164 H03 ICJ 41 ICJ H04 H04 H 0 1 N N N 57.342 7.244 20.376 -7.242 -0.946 0.316 H04 ICJ 42 ICJ H04A H04A H 0 0 N N N 59.017 7.172 21.072 -6.523 -0.904 -1.314 H04A ICJ 43 ICJ H06 H06 H 0 1 N N N 57.562 6.039 18.665 -4.380 -1.873 -1.086 H06 ICJ 44 ICJ H07 H07 H 0 1 N N N 57.856 3.041 18.905 -2.653 -0.636 1.251 H07 ICJ 45 ICJ H09 H09 H 0 1 N N N 57.413 5.221 15.393 -2.110 -3.976 -0.992 H09 ICJ 46 ICJ H09A H09A H 0 0 N N N 58.231 6.103 16.739 -3.077 -2.701 -1.764 H09A ICJ 47 ICJ H11 H11 H 0 1 N N N 59.479 5.905 14.464 -1.082 -3.509 -3.107 H11 ICJ 48 ICJ H11A H11A H 0 0 N N N 60.390 5.511 15.973 -1.151 -1.758 -2.830 H11A ICJ 49 ICJ H12 H12 H 0 1 N N N 59.217 3.572 13.905 0.551 -3.745 -1.247 H12 ICJ 50 ICJ H12A H12A H 0 0 N N N 60.956 3.807 14.362 1.148 -2.597 -2.477 H12A ICJ 51 ICJ H14 H14 H 0 1 N N N 57.527 2.628 15.416 -0.282 -3.083 0.848 H14 ICJ 52 ICJ H15 H15 H 0 1 N N N 58.276 1.365 18.034 -0.622 -0.061 1.265 H15 ICJ 53 ICJ H15A H15A H 0 0 N N N 57.037 0.912 16.863 -0.496 -1.337 2.520 H15A ICJ 54 ICJ H16 H16 H 0 1 N N N 59.779 -0.063 16.990 1.708 0.088 1.592 H16 ICJ 55 ICJ H16A H16A H 0 0 N N N 58.537 -0.475 15.761 1.823 -1.584 2.210 H16A ICJ 56 ICJ H17 H17 H 0 1 N N N 59.465 1.192 14.149 2.338 -2.372 0.114 H17 ICJ 57 ICJ H18 H18 H 0 1 N N N 60.802 1.940 17.641 -1.081 -0.444 -1.538 H18 ICJ 58 ICJ H18A H18A H 0 0 N N N 61.903 2.740 16.469 0.118 0.441 -0.565 H18A ICJ 59 ICJ H18B H18B H 0 0 N N N 60.755 3.724 17.439 0.552 -0.157 -2.184 H18B ICJ 60 ICJ H19 H19 H 0 1 N N N 60.072 3.212 20.281 -4.092 0.625 3.360 H19 ICJ 61 ICJ H19A H19A H 0 0 N N N 59.792 2.539 22.003 -3.860 -1.038 2.536 H19A ICJ 62 ICJ H20 H20 H 0 1 N N N 61.854 0.522 15.743 1.976 0.525 -0.798 H20 ICJ 63 ICJ H21 H21 H 0 1 N N N 63.004 0.888 13.524 3.526 -1.839 -1.945 H21 ICJ 64 ICJ H21A H21A H 0 0 N N N 61.442 1.435 12.826 2.106 -1.046 -2.670 H21A ICJ 65 ICJ H21B H21B H 0 0 N N N 62.220 2.381 14.141 3.648 -0.166 -2.541 H21B ICJ 66 ICJ H22 H22 H 0 1 N N N 60.581 -1.521 15.098 3.543 0.245 1.147 H22 ICJ 67 ICJ H23 H23 H 0 1 N N N 62.663 -1.710 13.005 5.511 1.306 0.009 H23 ICJ 68 ICJ H23A H23A H 0 0 N N N 63.273 -0.788 14.444 4.800 0.867 -1.563 H23A ICJ 69 ICJ H24 H24 H 0 1 N N N 62.443 -2.817 15.835 2.750 2.172 -0.963 H24 ICJ 70 ICJ H25 H25 H 0 1 N N N 64.448 -4.190 15.362 4.583 3.222 -2.263 H25 ICJ 71 ICJ H26 H26 H 0 1 N N N 66.210 -3.238 13.822 3.377 5.062 -0.147 H26 ICJ 72 ICJ H26A H26A H 0 0 N N N 64.738 -3.741 12.923 4.048 5.580 -1.712 H26A ICJ 73 ICJ H26B H26B H 0 0 N N N 65.032 -2.002 13.265 2.586 4.565 -1.662 H26B ICJ 74 ICJ H27 H27 H 0 1 N N N 66.074 -2.391 16.094 6.380 2.907 -0.584 H27 ICJ 75 ICJ H27A H27A H 0 0 N N N 64.878 -1.142 15.606 6.263 4.612 -1.082 H27A ICJ 76 ICJ H27B H27B H 0 0 N N N 64.505 -2.263 16.960 5.592 4.094 0.483 H27B ICJ 77 ICJ H28 H28 H 0 1 N N N 60.332 -0.095 12.523 4.187 -2.117 0.582 H28 ICJ 78 ICJ H28A H28A H 0 0 N N N 60.842 -1.835 12.376 5.108 -1.497 -0.809 H28A ICJ 79 ICJ H29 H29 H 0 1 N N N 58.820 -2.428 13.757 6.494 -0.123 0.720 H29 ICJ 80 ICJ H29A H29A H 0 0 N N N 58.290 -0.715 13.596 5.574 -0.743 2.112 H29A ICJ 81 ICJ H30 H30 H 0 1 N N N 58.963 -2.517 11.223 6.289 -3.052 1.557 H30 ICJ 82 ICJ H30A H30A H 0 0 N N N 57.298 -2.318 11.894 7.210 -2.432 0.166 H30A ICJ 83 ICJ H31 H31 H 0 1 N N N 57.660 -0.842 9.922 8.688 -2.783 2.126 H31 ICJ 84 ICJ H31A H31A H 0 0 N N N 57.403 0.123 11.415 8.596 -1.058 1.695 H31A ICJ 85 ICJ H31B H31B H 0 0 N N N 59.059 -0.076 10.748 7.676 -1.678 3.086 H31B ICJ 86 # # 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 ICJ O1 C01 SING N N 1 ICJ O2 C03 SING N N 2 ICJ O3 C24 SING N N 3 ICJ C01 C02 SING N N 4 ICJ C01 C10 SING N N 5 ICJ C02 C03 SING N N 6 ICJ C03 C04 SING N N 7 ICJ C04 C05 SING N N 8 ICJ C05 C06 DOUB N N 9 ICJ C05 C10 SING N N 10 ICJ C06 C07 SING N N 11 ICJ C07 C08 DOUB N N 12 ICJ C08 C09 SING N N 13 ICJ C08 C14 SING N N 14 ICJ C09 C11 SING N N 15 ICJ C10 C19 DOUB N N 16 ICJ C11 C12 SING N N 17 ICJ C12 C13 SING N Z 18 ICJ C13 C14 SING N N 19 ICJ C13 C17 SING N N 20 ICJ C13 C18 SING N N 21 ICJ C14 C15 SING N E 22 ICJ C15 C16 SING N N 23 ICJ C16 C17 SING N N 24 ICJ C17 C20 SING N N 25 ICJ C20 C21 SING N N 26 ICJ C20 C22 SING N N 27 ICJ C22 C23 SING N N 28 ICJ C22 C28 SING N N 29 ICJ C23 C24 SING N N 30 ICJ C24 C25 SING N N 31 ICJ C25 C26 SING N N 32 ICJ C25 C27 SING N N 33 ICJ C28 C29 SING N N 34 ICJ C29 C30 SING N N 35 ICJ C30 C31 SING N N 36 ICJ O1 HO1 SING N N 37 ICJ O2 HO2 SING N N 38 ICJ O3 HO3 SING N N 39 ICJ C01 H01 SING N N 40 ICJ C02 H02 SING N N 41 ICJ C02 H02A SING N N 42 ICJ C03 H03 SING N N 43 ICJ C04 H04 SING N N 44 ICJ C04 H04A SING N N 45 ICJ C06 H06 SING N N 46 ICJ C07 H07 SING N N 47 ICJ C09 H09 SING N N 48 ICJ C09 H09A SING N N 49 ICJ C11 H11 SING N N 50 ICJ C11 H11A SING N N 51 ICJ C12 H12 SING N N 52 ICJ C12 H12A SING N N 53 ICJ C14 H14 SING N N 54 ICJ C15 H15 SING N N 55 ICJ C15 H15A SING N N 56 ICJ C16 H16 SING N N 57 ICJ C16 H16A SING N N 58 ICJ C17 H17 SING N N 59 ICJ C18 H18 SING N N 60 ICJ C18 H18A SING N N 61 ICJ C18 H18B SING N N 62 ICJ C19 H19 SING N N 63 ICJ C19 H19A SING N N 64 ICJ C20 H20 SING N N 65 ICJ C21 H21 SING N N 66 ICJ C21 H21A SING N N 67 ICJ C21 H21B SING N N 68 ICJ C22 H22 SING N N 69 ICJ C23 H23 SING N N 70 ICJ C23 H23A SING N N 71 ICJ C24 H24 SING N N 72 ICJ C25 H25 SING N N 73 ICJ C26 H26 SING N N 74 ICJ C26 H26A SING N N 75 ICJ C26 H26B SING N N 76 ICJ C27 H27 SING N N 77 ICJ C27 H27A SING N N 78 ICJ C27 H27B SING N N 79 ICJ C28 H28 SING N N 80 ICJ C28 H28A SING N N 81 ICJ C29 H29 SING N N 82 ICJ C29 H29A SING N N 83 ICJ C30 H30 SING N N 84 ICJ C30 H30A SING N N 85 ICJ C31 H31 SING N N 86 ICJ C31 H31A SING N N 87 ICJ C31 H31B SING N N 88 # # 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 ICJ SMILES ACDLabs 12.01 "OC3C(=C)\C(=C/C=C1\CCCC2(C)C(C(C)C(CCCC)CC(O)C(C)C)CCC12)CC(O)C3" ICJ SMILES_CANONICAL CACTVS 3.370 "CCCC[C@@H](C[C@@H](O)C(C)C)[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C" ICJ SMILES CACTVS 3.370 "CCCC[CH](C[CH](O)C(C)C)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" ICJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CCCC[C@@H](C[C@H](C(C)C)O)[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" ICJ SMILES "OpenEye OEToolkits" 1.7.0 "CCCCC(CC(C(C)C)O)C(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C" ICJ InChI InChI 1.03 "InChI=1S/C31H52O3/c1-7-8-10-24(18-29(33)20(2)3)21(4)27-14-15-28-23(11-9-16-31(27,28)6)12-13-25-17-26(32)19-30(34)22(25)5/h12-13,20-21,24,26-30,32-34H,5,7-11,14-19H2,1-4,6H3/b23-12+,25-13-/t21-,24+,26-,27-,28+,29-,30+,31-/m1/s1" ICJ InChIKey InChI 1.03 CJFXAKUNOBKWSJ-ZUNQKOJFSA-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 ICJ "SYSTEMATIC NAME" ACDLabs 12.01 "(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methylheptan-2-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)" ICJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S,5R)-3-butyl-5-hydroxy-6-methyl-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 ICJ "Create component" 2010-03-17 PDBJ ICJ "Modify descriptor" 2011-06-04 RCSB ICJ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ICJ _pdbx_chem_comp_synonyms.name "22S-butyl-1a,24R-dihydroxyvitamin D3" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##