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                    2008-10-14 
_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 InChI            InChI                1.02b 
InChI=1/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                1.02b HKXBNHCUPKIYDM-CGMHZMFXBN 
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 
# 
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 
# 
