data_D2V
# 
_chem_comp.id                                    D2V 
_chem_comp.name                                  (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H44 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Vitamin D2, Ergocalciferol, Deltalin" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-04-30 
_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                        396.648 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     D2V 
_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        3CZH 
_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 
D2V C1B  C1B  C 0 1 N N N -49.741 -2.459 -30.708 8.167  -2.328 0.387  C1B  D2V 1  
D2V C1W  C1W  C 0 1 N N N -48.989 -1.959 -29.451 6.833  -1.788 0.908  C1W  D2V 2  
D2V C1C  C1C  C 0 1 N N N -47.583 -1.422 -29.782 7.089  -0.572 1.800  C1C  D2V 3  
D2V C1X  C1X  C 0 1 N N S -48.958 -3.048 -28.345 5.953  -1.378 -0.274 C1X  D2V 4  
D2V C1D  C1D  C 0 1 N N N -48.527 -4.398 -28.918 5.698  -2.594 -1.167 C1D  D2V 5  
D2V C1J  C1J  C 0 1 N N N -48.000 -2.645 -27.155 4.639  -0.847 0.239  C1J  D2V 6  
D2V C1K  C1K  C 0 1 N N N -48.545 -2.010 -26.056 4.276  0.381  -0.039 C1K  D2V 7  
D2V C1Y  C1Y  C 0 1 N N R -47.703 -1.590 -24.838 2.962  0.912  0.474  C1Y  D2V 8  
D2V C1E  C1E  C 0 1 N N N -46.983 -2.801 -24.161 3.217  2.128  1.367  C1E  D2V 9  
D2V C2B  C2B  C 0 1 N N R -46.732 -0.440 -25.212 2.081  1.322  -0.707 C2B  D2V 10 
D2V C1Q  C1Q  C 0 1 N N N -47.463 0.695  -26.014 1.780  0.095  -1.607 C1Q  D2V 11 
D2V C1P  C1P  C 0 1 N N N -47.036 2.022  -25.343 0.231  -0.027 -1.675 C1P  D2V 12 
D2V C2A  C2A  C 0 1 N N S -45.736 1.589  -24.656 -0.234 1.401  -1.377 C2A  D2V 13 
D2V C2C  C2C  C 0 1 N N R -46.206 0.304  -23.965 0.722  1.794  -0.215 C2C  D2V 14 
D2V C1F  C1F  C 0 1 N N N -47.307 0.546  -22.891 0.339  1.008  1.040  C1F  D2V 15 
D2V C1R  C1R  C 0 1 N N N -45.006 -0.360 -23.310 0.529  3.268  0.056  C1R  D2V 16 
D2V C1L  C1L  C 0 1 N N N -44.477 0.553  -22.169 -0.881 3.452  0.642  C1L  D2V 17 
D2V C1M  C1M  C 0 1 N N N -44.125 1.981  -22.623 -1.961 2.948  -0.313 C1M  D2V 18 
D2V C1V  C1V  C 0 1 N N N -45.152 2.574  -23.605 -1.620 1.557  -0.826 C1V  D2V 19 
D2V C1I  C1I  C 0 1 N N N -45.521 3.930  -23.565 -2.492 0.549  -0.790 C1I  D2V 20 
D2V C1H  C1H  C 0 1 N N N -44.998 4.854  -22.626 -3.833 0.760  -0.242 C1H  D2V 21 
D2V C1U  C1U  C 0 1 N N N -45.366 6.222  -22.542 -4.715 -0.260 -0.205 C1U  D2V 22 
D2V C1S  C1S  C 0 1 N N N -44.690 7.093  -21.486 -6.112 -0.083 0.355  C1S  D2V 23 
D2V C1Z  C1Z  C 0 1 N N S -43.966 8.280  -22.176 -6.407 -1.254 1.297  C1Z  D2V 24 
D2V O1G  O1G  O 0 1 N N N -42.758 7.842  -22.749 -7.740 -1.137 1.799  O1G  D2V 25 
D2V C1O  C1O  C 0 1 N N N -44.863 8.978  -23.260 -6.263 -2.576 0.542  C1O  D2V 26 
D2V C1N  C1N  C 0 1 N N N -45.641 8.016  -24.202 -4.800 -2.785 0.137  C1N  D2V 27 
D2V C1T  C1T  C 0 1 N N N -46.224 6.868  -23.434 -4.368 -1.603 -0.715 C1T  D2V 28 
D2V C1A  C1A  C 0 1 N N N -47.551 6.543  -23.655 -3.707 -1.766 -1.861 C1A  D2V 29 
D2V H1B  H1B  H 0 1 N N N -50.809 -2.578 -30.474 8.795  -2.620 1.229  H1B  D2V 30 
D2V H1BA H1BA H 0 0 N N N -49.623 -1.727 -31.521 7.986  -3.194 -0.249 H1BA D2V 31 
D2V H1BB H1BB H 0 0 N N N -49.325 -3.428 -31.023 8.672  -1.553 -0.190 H1BB D2V 32 
D2V H1W  H1W  H 0 1 N N N -49.554 -1.103 -29.053 6.329  -2.563 1.485  H1W  D2V 33 
D2V H1C  H1C  H 0 1 N N N -47.486 -1.294 -30.870 6.139  -0.188 2.171  H1C  D2V 34 
D2V H1CA H1CA H 0 0 N N N -47.434 -0.452 -29.284 7.716  -0.865 2.642  H1CA D2V 35 
D2V H1CB H1CB H 0 0 N N N -46.825 -2.136 -29.428 7.593  0.203  1.223  H1CB D2V 36 
D2V H1X  H1X  H 0 1 N N N -49.981 -3.134 -27.951 6.457  -0.603 -0.851 H1X  D2V 37 
D2V H1D  H1D  H 0 1 N N N -48.423 -4.317 -30.010 5.193  -3.369 -0.590 H1D  D2V 38 
D2V H1DA H1DA H 0 0 N N N -47.562 -4.691 -28.479 5.070  -2.302 -2.009 H1DA D2V 39 
D2V H1DB H1DB H 0 0 N N N -49.286 -5.157 -28.677 6.648  -2.978 -1.538 H1DB D2V 40 
D2V H1J  H1J  H 0 1 N N N -46.943 -2.861 -27.200 3.997  -1.478 0.835  H1J  D2V 41 
D2V H1K  H1K  H 0 1 N N N -49.604 -1.800 -26.051 4.917  1.012  -0.635 H1K  D2V 42 
D2V H1Y  H1Y  H 0 1 N N N -48.391 -1.200 -24.074 2.457  0.137  1.051  H1Y  D2V 43 
D2V H1E  H1E  H 0 1 N N N -46.814 -3.591 -24.907 3.722  2.903  0.790  H1E  D2V 44 
D2V H1EA H1EA H 0 0 N N N -46.017 -2.471 -23.752 2.267  2.512  1.738  H1EA D2V 45 
D2V H1EB H1EB H 0 0 N N N -47.612 -3.193 -23.348 3.844  1.835  2.209  H1EB D2V 46 
D2V H2B  H2B  H 0 1 N N N -45.932 -0.933 -25.785 2.569  2.106  -1.288 H2B  D2V 47 
D2V H1Q  H1Q  H 0 1 N N N -47.164 0.679  -27.072 2.187  0.253  -2.605 H1Q  D2V 48 
D2V H1QA H1QA H 0 0 N N N -48.555 0.565  -25.995 2.207  -0.806 -1.166 H1QA D2V 49 
D2V H1P  H1P  H 0 1 N N N -46.878 2.830  -26.072 -0.089 -0.337 -2.669 H1P  D2V 50 
D2V H1PA H1PA H 0 0 N N N -47.788 2.448  -24.662 -0.136 -0.719 -0.916 H1PA D2V 51 
D2V H2A  H2A  H 0 1 N N N -44.909 1.506  -25.377 -0.080 2.045  -2.242 H2A  D2V 52 
D2V H1F  H1F  H 0 1 N N N -46.843 0.603  -21.895 1.000  1.287  1.860  H1F  D2V 53 
D2V H1FA H1FA H 0 0 N N N -47.828 1.490  -23.107 -0.692 1.235  1.311  H1FA D2V 54 
D2V H1FB H1FB H 0 0 N N N -48.028 -0.284 -22.912 0.435  -0.060 0.844  H1FB D2V 55 
D2V H1R  H1R  H 0 1 N N N -45.305 -1.334 -22.894 1.275  3.614  0.771  H1R  D2V 56 
D2V H1RA H1RA H 0 0 N N N -44.214 -0.513 -24.058 0.620  3.830  -0.874 H1RA D2V 57 
D2V H1L  H1L  H 0 1 N N N -45.260 0.624  -21.400 -0.950 2.900  1.579  H1L  D2V 58 
D2V H1LA H1LA H 0 0 N N N -43.548 0.096  -21.797 -1.048 4.510  0.841  H1LA D2V 59 
D2V H1M  H1M  H 0 1 N N N -44.087 2.626  -21.733 -2.916 2.913  0.212  H1M  D2V 60 
D2V H1MA H1MA H 0 0 N N N -43.159 1.932  -23.146 -2.042 3.633  -1.157 H1MA D2V 61 
D2V H1I  H1I  H 0 1 N N N -46.240 4.286  -24.287 -2.209 -0.424 -1.166 H1I  D2V 62 
D2V H1H  H1H  H 0 1 N N N -44.265 4.490  -21.922 -4.116 1.732  0.134  H1H  D2V 63 
D2V H1S  H1S  H 0 1 N N N -45.449 7.481  -20.791 -6.170 0.856  0.906  H1S  D2V 64 
D2V H1SA H1SA H 0 0 N N N -43.956 6.491  -20.930 -6.836 -0.076 -0.460 H1SA D2V 65 
D2V H1Z  H1Z  H 0 1 N N N -43.753 9.030  -21.400 -5.704 -1.235 2.130  H1Z  D2V 66 
D2V HO1G HO1G H 0 0 N N N -42.870 7.743  -23.687 -7.903 -0.322 2.295  HO1G D2V 67 
D2V H1O  H1O  H 0 1 N N N -45.604 9.594  -22.730 -6.582 -3.397 1.184  H1O  D2V 68 
D2V H1OA H1OA H 0 0 N N N -44.178 9.549  -23.903 -6.887 -2.553 -0.351 H1OA D2V 69 
D2V H1N  H1N  H 0 1 N N N -46.456 8.572  -24.687 -4.177 -2.847 1.029  H1N  D2V 70 
D2V H1NA H1NA H 0 0 N N N -44.942 7.618  -24.953 -4.708 -3.705 -0.441 H1NA D2V 71 
D2V H1A  H1A  H 0 1 N N N -47.783 5.704  -23.016 -3.412 -0.905 -2.441 H1A  D2V 72 
D2V H1AA H1AA H 0 0 N N N -48.227 7.036  -24.338 -3.467 -2.760 -2.209 H1AA D2V 73 
# 
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 
D2V C1B C1W  SING N N 1  
D2V C1W C1C  SING N N 2  
D2V C1W C1X  SING N N 3  
D2V C1X C1D  SING N N 4  
D2V C1X C1J  SING N N 5  
D2V C1J C1K  DOUB N N 6  
D2V C1K C1Y  SING N N 7  
D2V C1Y C1E  SING N N 8  
D2V C1Y C2B  SING N N 9  
D2V C2B C1Q  SING N N 10 
D2V C2B C2C  SING N N 11 
D2V C1Q C1P  SING N N 12 
D2V C1P C2A  SING N N 13 
D2V C2A C2C  SING N N 14 
D2V C2A C1V  SING N N 15 
D2V C2C C1F  SING N N 16 
D2V C2C C1R  SING N E 17 
D2V C1R C1L  SING N N 18 
D2V C1L C1M  SING N N 19 
D2V C1M C1V  SING N N 20 
D2V C1V C1I  DOUB N N 21 
D2V C1I C1H  SING N N 22 
D2V C1H C1U  DOUB N N 23 
D2V C1U C1S  SING N N 24 
D2V C1U C1T  SING N N 25 
D2V C1S C1Z  SING N N 26 
D2V C1Z O1G  SING N N 27 
D2V C1Z C1O  SING N N 28 
D2V C1O C1N  SING N N 29 
D2V C1N C1T  SING N N 30 
D2V C1T C1A  DOUB N N 31 
D2V C1B H1B  SING N N 32 
D2V C1B H1BA SING N N 33 
D2V C1B H1BB SING N N 34 
D2V C1W H1W  SING N N 35 
D2V C1C H1C  SING N N 36 
D2V C1C H1CA SING N N 37 
D2V C1C H1CB SING N N 38 
D2V C1X H1X  SING N N 39 
D2V C1D H1D  SING N N 40 
D2V C1D H1DA SING N N 41 
D2V C1D H1DB SING N N 42 
D2V C1J H1J  SING N N 43 
D2V C1K H1K  SING N N 44 
D2V C1Y H1Y  SING N N 45 
D2V C1E H1E  SING N N 46 
D2V C1E H1EA SING N N 47 
D2V C1E H1EB SING N N 48 
D2V C2B H2B  SING N N 49 
D2V C1Q H1Q  SING N N 50 
D2V C1Q H1QA SING N N 51 
D2V C1P H1P  SING N N 52 
D2V C1P H1PA SING N E 53 
D2V C2A H2A  SING N N 54 
D2V C1F H1F  SING N N 55 
D2V C1F H1FA SING N Z 56 
D2V C1F H1FB SING N N 57 
D2V C1R H1R  SING N N 58 
D2V C1R H1RA SING N N 59 
D2V C1L H1L  SING N N 60 
D2V C1L H1LA SING N N 61 
D2V C1M H1M  SING N N 62 
D2V C1M H1MA SING N N 63 
D2V C1I H1I  SING N N 64 
D2V C1H H1H  SING N N 65 
D2V C1S H1S  SING N N 66 
D2V C1S H1SA SING N N 67 
D2V C1Z H1Z  SING N N 68 
D2V O1G HO1G SING N N 69 
D2V C1O H1O  SING N N 70 
D2V C1O H1OA SING N N 71 
D2V C1N H1N  SING N N 72 
D2V C1N H1NA SING N N 73 
D2V C1A H1A  SING N N 74 
D2V C1A H1AA SING N N 75 
# 
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 
D2V SMILES           ACDLabs              10.04 OC3CC(=C/C=C1\CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC12)/C(=C)CC3 
D2V InChI            InChI                1.02b 
InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 
D2V InChIKey         InChI                1.02b MECHNRXZTMCUDQ-RKHKHRCZBW 
D2V SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C3\C[C@@H](O)CCC3=C 
D2V SMILES           CACTVS               3.341 CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C 
D2V 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](CCC3=C)O)C 
D2V SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)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 
D2V "SYSTEMATIC NAME" ACDLabs              10.04 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol                                                                                                                 
D2V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1S,3Z)-3-[(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-cyclohexan-1-ol 
# 
