data_V2H # _chem_comp.id V2H _chem_comp.name "(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H44 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-alpha-hydroxy-vitamin D2" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 412.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V2H _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 3DL9 _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 V2H O30 O30 O 0 1 N N N -46.673 8.904 -24.944 -3.968 2.703 -1.091 O30 V2H 1 V2H CAN CAN C 0 1 N N S -45.713 8.110 -24.233 -4.763 2.542 0.086 CAN V2H 2 V2H CAO CAO C 0 1 N N N -44.917 9.021 -23.291 -6.224 2.299 -0.308 CAO V2H 3 V2H CAZ CAZ C 0 1 N N R -44.025 8.304 -22.259 -6.334 1.008 -1.119 CAZ V2H 4 V2H OAG OAG O 0 1 N N N -42.846 7.778 -22.866 -7.670 0.865 -1.606 OAG V2H 5 V2H CAT CAT C 0 1 N N N -46.370 7.008 -23.443 -4.274 1.342 0.871 CAT V2H 6 V2H CAA CAA C 0 1 N N N -47.651 6.702 -23.554 -3.597 1.481 2.011 CAA V2H 7 V2H CAU CAU C 0 1 N N N -45.464 6.310 -22.549 -4.585 0.009 0.313 CAU V2H 8 V2H CAS CAS C 0 1 N N N -44.790 7.195 -21.543 -5.984 -0.193 -0.234 CAS V2H 9 V2H CAH CAH C 0 1 N N N -45.163 4.986 -22.584 -3.668 -0.980 0.291 CAH V2H 10 V2H CAI CAI C 0 1 N N N -45.733 3.997 -23.521 -2.326 -0.746 0.828 CAI V2H 11 V2H CAV CAV C 0 1 N N N -45.335 2.695 -23.543 -1.419 -1.723 0.807 CAV V2H 12 V2H CAM CAM C 0 1 N N N -44.252 2.155 -22.622 -1.720 -3.102 0.236 CAM V2H 13 V2H CAL CAL C 0 1 N N N -44.451 0.697 -22.195 -0.638 -3.523 -0.757 CAL V2H 14 V2H CAR CAR C 0 1 N N N -45.067 -0.226 -23.241 0.774 -3.316 -0.184 CAR V2H 15 V2H CBC CBC C 0 1 N N R -46.324 0.387 -23.812 0.920 -1.850 0.150 CBC V2H 16 V2H CBA CBA C 0 1 N N S -45.894 1.680 -24.511 -0.028 -1.541 1.337 CBA V2H 17 V2H CAF CAF C 0 1 N N N -47.332 0.620 -22.677 0.497 -1.012 -1.059 CAF V2H 18 V2H CBB CBB C 0 1 N N R -46.904 -0.411 -25.002 2.265 -1.355 0.658 CBB V2H 19 V2H CAQ CAQ C 0 1 N N N -47.687 0.676 -25.773 1.928 -0.179 1.611 CAQ V2H 20 V2H CAP CAP C 0 1 N N N -47.136 2.038 -25.320 0.393 -0.111 1.685 CAP V2H 21 V2H CAY CAY C 0 1 N N R -47.735 -1.691 -24.695 3.126 -0.865 -0.508 CAY V2H 22 V2H CAE CAE C 0 1 N N N -46.868 -2.882 -24.283 3.356 -2.015 -1.491 CAE V2H 23 V2H CAK CAK C 0 1 N N N -48.599 -2.085 -25.888 4.453 -0.380 0.017 CAK V2H 24 V2H CAJ CAJ C 0 1 N N N -48.066 -2.377 -27.074 4.820 0.862 -0.178 CAJ V2H 25 V2H CAX CAX C 0 1 N N S -48.977 -2.769 -28.241 6.147 1.347 0.346 CAX V2H 26 V2H CAD CAD C 0 1 N N N -48.763 -4.226 -28.641 5.917 2.497 1.329 CAD V2H 27 V2H CAW CAW C 0 1 N N N -48.811 -1.835 -29.464 7.008 1.837 -0.820 CAW V2H 28 V2H CAB CAB C 0 1 N N N -49.671 -2.323 -30.640 8.355 2.330 -0.287 CAB V2H 29 V2H CAC CAC C 0 1 N N N -47.354 -1.646 -29.894 7.237 0.688 -1.803 CAC V2H 30 V2H HO30 HO30 H 0 0 N N N -47.418 9.080 -24.382 -3.028 2.844 -0.914 HO30 V2H 31 V2H HAN HAN H 0 1 N N N -45.045 7.635 -24.966 -4.692 3.438 0.702 HAN V2H 32 V2H HAO HAO H 0 1 N N N -44.261 9.647 -23.914 -6.832 2.215 0.593 HAO V2H 33 V2H HAOA HAOA H 0 0 N N N -45.664 9.580 -22.708 -6.581 3.136 -0.908 HAOA V2H 34 V2H HAZ HAZ H 0 1 N N N -43.723 9.055 -21.514 -5.645 1.049 -1.962 HAZ V2H 35 V2H HOAG HOAG H 0 0 N N N -42.994 7.661 -23.797 -7.814 0.066 -2.131 HOAG V2H 36 V2H HAA HAA H 0 1 N N N -47.878 5.883 -22.888 -3.385 2.467 2.395 HAA V2H 37 V2H HAAA HAAA H 0 0 N N N -48.358 7.193 -24.206 -3.261 0.607 2.550 HAAA V2H 38 V2H HAS HAS H 0 1 N N N -44.088 6.597 -20.943 -6.694 -0.261 0.590 HAS V2H 39 V2H HASA HASA H 0 0 N N N -45.551 7.644 -20.887 -6.019 -1.108 -0.826 HASA V2H 40 V2H HAH HAH H 0 1 N N N -44.444 4.625 -21.864 -3.923 -1.944 -0.124 HAH V2H 41 V2H HAI HAI H 0 1 N N N -46.495 4.319 -24.216 -2.070 0.218 1.243 HAI V2H 42 V2H HAM HAM H 0 1 N N N -43.292 2.222 -23.155 -1.763 -3.826 1.050 HAM V2H 43 V2H HAMA HAMA H 0 0 N N N -44.287 2.761 -21.704 -2.684 -3.077 -0.273 HAMA V2H 44 V2H HAL HAL H 0 1 N N N -43.461 0.291 -21.941 -0.772 -4.577 -1.001 HAL V2H 45 V2H HALA HALA H 0 0 N N N -45.165 0.723 -21.359 -0.742 -2.933 -1.667 HALA V2H 46 V2H HAR HAR H 0 1 N N N -44.342 -0.385 -24.053 0.899 -3.915 0.718 HAR V2H 47 V2H HARA HARA H 0 0 N N N -45.322 -1.184 -22.765 1.520 -3.604 -0.925 HARA V2H 48 V2H HBA HBA H 0 1 N N N -45.030 1.605 -25.187 0.159 -2.220 2.168 HBA V2H 49 V2H HAF HAF H 0 1 N N N -46.798 0.676 -21.717 -0.539 -1.238 -1.313 HAF V2H 50 V2H HAFA HAFA H 0 0 N N N -47.870 1.563 -22.852 0.589 0.047 -0.817 HAFA V2H 51 V2H HAFB HAFB H 0 0 N N N -48.051 -0.212 -22.649 1.139 -1.248 -1.907 HAFB V2H 52 V2H HBB HBB H 0 1 N N N -46.096 -0.894 -25.571 2.779 -2.148 1.201 HBB V2H 53 V2H HAQ HAQ H 0 1 N N N -47.547 0.550 -26.857 2.345 -0.367 2.600 HAQ V2H 54 V2H HAQA HAQA H 0 0 N N N -48.765 0.602 -25.565 2.323 0.754 1.208 HAQA V2H 55 V2H HAP HAP H 0 1 N N N -47.869 2.584 -24.708 0.002 0.601 0.959 HAP V2H 56 V2H HAPA HAPA H 0 0 N N N -46.911 2.705 -26.166 0.066 0.145 2.693 HAPA V2H 57 V2H HAY HAY H 0 1 N N N -48.378 -1.433 -23.840 2.616 -0.048 -1.018 HAY V2H 58 V2H HAE HAE H 0 1 N N N -46.660 -3.507 -25.164 3.866 -2.832 -0.981 HAE V2H 59 V2H HAEA HAEA H 0 0 N N N -45.920 -2.517 -23.861 2.396 -2.366 -1.870 HAEA V2H 60 V2H HAEB HAEB H 0 0 N N N -47.400 -3.479 -23.528 3.969 -1.666 -2.321 HAEB V2H 61 V2H HAK HAK H 0 1 N N N -49.672 -2.129 -25.769 5.101 -1.057 0.554 HAK V2H 62 V2H HAJ HAJ H 0 1 N N N -46.996 -2.337 -27.212 4.171 1.539 -0.715 HAJ V2H 63 V2H HAX HAX H 0 1 N N N -50.011 -2.652 -27.885 6.656 0.530 0.856 HAX V2H 64 V2H HAD HAD H 0 1 N N N -48.712 -4.302 -29.737 6.877 2.848 1.709 HAD V2H 65 V2H HADA HADA H 0 0 N N N -47.822 -4.592 -28.204 5.407 3.314 0.820 HADA V2H 66 V2H HADB HADB H 0 0 N N N -49.601 -4.835 -28.270 5.303 2.148 2.160 HADB V2H 67 V2H HAW HAW H 0 1 N N N -49.165 -0.843 -29.146 6.498 2.655 -1.329 HAW V2H 68 V2H HAB HAB H 0 1 N N N -50.714 -2.440 -30.309 8.865 1.512 0.223 HAB V2H 69 V2H HABA HABA H 0 0 N N N -49.626 -1.588 -31.457 8.968 2.679 -1.117 HABA V2H 70 V2H HABB HABB H 0 0 N N N -49.289 -3.291 -30.996 8.191 3.149 0.413 HABB V2H 71 V2H HAC HAC H 0 1 N N N -47.298 -1.601 -30.992 6.278 0.337 -2.182 HAC V2H 72 V2H HACA HACA H 0 0 N N N -46.965 -0.709 -29.468 7.851 1.037 -2.633 HACA V2H 73 V2H HACB HACB H 0 0 N N N -46.752 -2.492 -29.531 7.747 -0.130 -1.293 HACB V2H 74 # # 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 V2H O30 CAN SING N N 1 V2H O30 HO30 SING N N 2 V2H CAN CAT SING N N 3 V2H CAN CAO SING N N 4 V2H CAN HAN SING N N 5 V2H CAO CAZ SING N N 6 V2H CAO HAO SING N N 7 V2H CAO HAOA SING N N 8 V2H OAG CAZ SING N N 9 V2H CAZ CAS SING N N 10 V2H CAZ HAZ SING N N 11 V2H OAG HOAG SING N N 12 V2H CAA CAT DOUB N N 13 V2H CAT CAU SING N N 14 V2H CAA HAA SING N N 15 V2H CAA HAAA SING N N 16 V2H CAH CAU DOUB N N 17 V2H CAU CAS SING N N 18 V2H CAS HAS SING N N 19 V2H CAS HASA SING N Z 20 V2H CAI CAH SING N N 21 V2H CAH HAH SING N N 22 V2H CAV CAI DOUB N N 23 V2H CAI HAI SING N E 24 V2H CBA CAV SING N N 25 V2H CAV CAM SING N N 26 V2H CAM CAL SING N N 27 V2H CAM HAM SING N N 28 V2H CAM HAMA SING N N 29 V2H CAR CAL SING N N 30 V2H CAL HAL SING N N 31 V2H CAL HALA SING N N 32 V2H CBC CAR SING N N 33 V2H CAR HAR SING N N 34 V2H CAR HARA SING N N 35 V2H CBB CBC SING N N 36 V2H CBA CBC SING N N 37 V2H CBC CAF SING N N 38 V2H CAP CBA SING N N 39 V2H CBA HBA SING N N 40 V2H CAF HAF SING N N 41 V2H CAF HAFA SING N N 42 V2H CAF HAFB SING N N 43 V2H CAQ CBB SING N N 44 V2H CBB CAY SING N N 45 V2H CBB HBB SING N N 46 V2H CAQ CAP SING N N 47 V2H CAQ HAQ SING N N 48 V2H CAQ HAQA SING N N 49 V2H CAP HAP SING N N 50 V2H CAP HAPA SING N N 51 V2H CAK CAY SING N N 52 V2H CAY CAE SING N N 53 V2H CAY HAY SING N N 54 V2H CAE HAE SING N N 55 V2H CAE HAEA SING N N 56 V2H CAE HAEB SING N N 57 V2H CAJ CAK DOUB N N 58 V2H CAK HAK SING N E 59 V2H CAX CAJ SING N N 60 V2H CAJ HAJ SING N N 61 V2H CAW CAX SING N N 62 V2H CAD CAX SING N N 63 V2H CAX HAX SING N N 64 V2H CAD HAD SING N N 65 V2H CAD HADA SING N N 66 V2H CAD HADB SING N N 67 V2H CAB CAW SING N N 68 V2H CAC CAW SING N N 69 V2H CAW HAW SING N N 70 V2H CAB HAB SING N N 71 V2H CAB HABA SING N N 72 V2H CAB HABB SING N N 73 V2H CAC HAC SING N N 74 V2H CAC HACA SING N N 75 V2H CAC HACB SING N N 76 # # 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 V2H SMILES ACDLabs 10.04 "OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)CC(O)C3" V2H SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=C" V2H SMILES CACTVS 3.341 "CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C" V2H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C)\C=C\[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" V2H SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C" V2H InChI InChI 1.03 "InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9+,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1" V2H InChIKey InChI 1.03 HKXBNHCUPKIYDM-CGMHZMFXSA-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 V2H "SYSTEMATIC NAME" ACDLabs 10.04 "(1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol" V2H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-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 V2H "Create component" 2008-07-02 RCSB V2H "Modify descriptor" 2011-06-04 RCSB V2H "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id V2H _pdbx_chem_comp_synonyms.name "1-alpha-hydroxy-vitamin D2" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##