data_HCY
# 
_chem_comp.id                                    HCY 
_chem_comp.name                                  (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C21 H30 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-13 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        362.460 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCY 
_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        2VDY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
HCY C1   C1   C 0 1 N N N -9.671  0.944  -36.581 -3.163 1.695  -0.082 C1   HCY 1  
HCY C2   C2   C 0 1 N N N -10.550 0.492  -35.415 -4.238 1.421  -1.133 C2   HCY 2  
HCY C3   C3   C 0 1 N N N -11.323 1.673  -34.876 -5.209 0.415  -0.545 C3   HCY 3  
HCY C4   C4   C 0 1 N N N -11.511 2.874  -35.718 -4.614 -0.816 -0.005 C4   HCY 4  
HCY C5   C5   C 0 1 N N N -11.244 2.850  -37.038 -3.351 -0.794 0.410  C5   HCY 5  
HCY C6   C6   C 0 1 N N N -11.820 3.951  -37.904 -2.725 -2.078 0.927  C6   HCY 6  
HCY C7   C7   C 0 1 N N N -10.743 4.543  -38.813 -1.427 -2.309 0.145  C7   HCY 7  
HCY C8   C8   C 0 1 N N S -9.877  3.497  -39.523 -0.520 -1.084 0.266  C8   HCY 8  
HCY C9   C9   C 0 1 N N S -9.312  2.440  -38.545 -1.202 0.140  -0.370 C9   HCY 9  
HCY C10  C10  C 0 1 N N R -10.392 1.759  -37.666 -2.491 0.432  0.397  C10  HCY 10 
HCY C12  C12  C 0 1 N N N -7.205  2.222  -40.055 1.069  1.082  -0.981 C12  HCY 11 
HCY C11  C11  C 0 1 N N S -8.256  1.496  -39.191 -0.296 1.367  -0.335 C11  HCY 12 
HCY C13  C13  C 0 1 N N S -7.813  3.228  -41.044 1.684  -0.086 -0.234 C13  HCY 13 
HCY C14  C14  C 0 1 N N S -8.694  4.173  -40.233 0.777  -1.321 -0.486 C14  HCY 14 
HCY C15  C15  C 0 1 N N N -8.941  5.371  -41.148 1.654  -2.463 0.038  C15  HCY 15 
HCY C16  C16  C 0 1 N N N -7.666  5.448  -41.996 3.066  -2.087 -0.488 C16  HCY 16 
HCY C17  C17  C 0 1 N N R -6.811  4.219  -41.653 3.054  -0.554 -0.714 C17  HCY 17 
HCY C18  C18  C 0 1 N N N -8.568  2.459  -42.138 1.734  0.224  1.263  C18  HCY 18 
HCY C19  C19  C 0 1 N N N -11.329 0.821  -38.436 -2.068 0.683  1.846  C19  HCY 19 
HCY C20  C20  C 0 1 N N N -6.055  3.694  -42.862 4.143  0.101  0.096  C20  HCY 20 
HCY C21  C21  C 0 1 N N N -4.928  2.695  -42.681 4.679  1.449  -0.313 C21  HCY 21 
HCY O1   O1   O 0 1 N N N -11.790 1.631  -33.751 -6.406 0.614  -0.521 O1   HCY 22 
HCY O2   O2   O 0 1 N N N -8.863  0.457  -39.972 -0.097 1.761  1.024  O2   HCY 23 
HCY O3   O3   O 0 1 N N N -5.858  4.652  -40.671 3.221  -0.257 -2.102 O3   HCY 24 
HCY O4   O4   O 0 1 N N N -6.340  4.072  -43.991 4.586  -0.454 1.073  O4   HCY 25 
HCY O5   O5   O 0 1 N N N -3.871  2.954  -43.610 5.696  1.856  0.605  O5   HCY 26 
HCY H4   H4   H 0 1 N N N -11.869 3.787  -35.266 -5.194 -1.725 0.053  H4   HCY 27 
HCY H2C1 1H2C H 0 0 N N N -9.916  0.075  -34.619 -4.764 2.345  -1.374 H2C1 HCY 28 
HCY H2C2 2H2C H 0 0 N N N -11.254 -0.277 -35.765 -3.780 1.011  -2.033 H2C2 HCY 29 
HCY H6C1 1H6C H 0 0 N N N -12.626 3.534  -38.526 -2.504 -1.981 1.990  H6C1 HCY 30 
HCY H6C2 2H6C H 0 0 N N N -12.210 4.747  -37.252 -3.407 -2.913 0.765  H6C2 HCY 31 
HCY H7C1 1H7C H 0 0 N N N -11.245 5.147  -39.583 -0.912 -3.181 0.547  H7C1 HCY 32 
HCY H7C2 2H7C H 0 0 N N N -10.071 5.131  -38.171 -1.662 -2.482 -0.905 H7C2 HCY 33 
HCY H8   H8   H 0 1 N N N -10.531 2.993  -40.250 -0.304 -0.890 1.317  H8   HCY 34 
HCY H1C1 1H1C H 0 0 N N N -8.870  1.575  -36.169 -2.409 2.354  -0.512 H1C1 HCY 35 
HCY H1C2 2H1C H 0 0 N N N -9.313  0.027  -37.071 -3.624 2.194  0.770  H1C2 HCY 36 
HCY H191 1H19 H 0 0 N N N -11.553 1.254  -39.422 -2.927 0.553  2.503  H191 HCY 37 
HCY H192 2H19 H 0 0 N N N -10.842 -0.157 -38.568 -1.287 -0.024 2.124  H192 HCY 38 
HCY H193 3H19 H 0 0 N N N -12.264 0.692  -37.871 -1.688 1.701  1.942  H193 HCY 39 
HCY H9   H9   H 0 1 N N N -8.721  2.999  -37.805 -1.458 -0.089 -1.405 H9   HCY 40 
HCY H11  H11  H 0 1 N N N -7.732  1.056  -38.330 -0.780 2.181  -0.874 H11  HCY 41 
HCY H14  H14  H 0 1 N N N -8.210  4.549  -39.320 0.580  -1.438 -1.552 H14  HCY 42 
HCY H2   H2   H 0 1 N N N -8.997  0.765  -40.860 0.470  2.537  1.129  H2   HCY 43 
HCY H121 1H12 H 0 0 N N N -6.528  2.769  -39.383 0.937  0.823  -2.031 H121 HCY 44 
HCY H122 2H12 H 0 0 N N N -6.686  1.455  -40.649 1.712  1.958  -0.893 H122 HCY 45 
HCY H181 1H18 H 0 0 N N N -8.749  3.123  -42.996 0.721  0.230  1.667  H181 HCY 46 
HCY H182 2H18 H 0 0 N N N -7.966  1.597  -42.462 2.323  -0.538 1.773  H182 HCY 47 
HCY H183 3H18 H 0 0 N N N -9.530  2.105  -41.740 2.192  1.201  1.417  H183 HCY 48 
HCY H151 1H15 H 0 0 N N N -9.833  5.222  -41.775 1.643  -2.489 1.128  H151 HCY 49 
HCY H152 2H15 H 0 0 N N N -9.136  6.298  -40.590 1.330  -3.418 -0.375 H152 HCY 50 
HCY H161 1H16 H 0 0 N N N -7.921  5.446  -43.066 3.823  -2.350 0.250  H161 HCY 51 
HCY H162 2H16 H 0 0 N N N -7.114  6.375  -41.783 3.264  -2.602 -1.428 H162 HCY 52 
HCY H3   H3   H 0 1 N N N -5.005  4.748  -41.078 4.075  -0.532 -2.463 H3   HCY 53 
HCY H211 1H21 H 0 0 N N N -4.535  2.778  -41.657 5.100  1.383  -1.316 H211 HCY 54 
HCY H212 2H21 H 0 0 N N N -5.319  1.683  -42.861 3.870  2.179  -0.306 H212 HCY 55 
HCY H5   H5   H 0 1 N N N -4.228  3.011  -44.489 6.087  2.717  0.403  H5   HCY 56 
# 
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 
HCY O1  C3   DOUB N N 1  
HCY C3  C4   SING N N 2  
HCY C3  C2   SING N N 3  
HCY C4  C5   DOUB N N 4  
HCY C5  C6   SING N N 5  
HCY C5  C10  SING N N 6  
HCY C6  C7   SING N N 7  
HCY C7  C8   SING N N 8  
HCY C2  C1   SING N N 9  
HCY C1  C10  SING N N 10 
HCY C10 C19  SING N N 11 
HCY C10 C9   SING N N 12 
HCY C9  C8   SING N N 13 
HCY C9  C11  SING N N 14 
HCY C8  C14  SING N N 15 
HCY C11 O2   SING N N 16 
HCY C11 C12  SING N N 17 
HCY C12 C13  SING N N 18 
HCY C13 C18  SING N N 19 
HCY C13 C14  SING N N 20 
HCY C13 C17  SING N N 21 
HCY C14 C15  SING N N 22 
HCY C15 C16  SING N N 23 
HCY C16 C17  SING N N 24 
HCY C17 O3   SING N N 25 
HCY C17 C20  SING N N 26 
HCY C20 O4   DOUB N N 27 
HCY C20 C21  SING N N 28 
HCY C21 O5   SING N N 29 
HCY C4  H4   SING N N 30 
HCY C2  H2C1 SING N N 31 
HCY C2  H2C2 SING N N 32 
HCY C6  H6C1 SING N N 33 
HCY C6  H6C2 SING N N 34 
HCY C7  H7C1 SING N N 35 
HCY C7  H7C2 SING N N 36 
HCY C8  H8   SING N N 37 
HCY C1  H1C1 SING N N 38 
HCY C1  H1C2 SING N N 39 
HCY C19 H191 SING N N 40 
HCY C19 H192 SING N N 41 
HCY C19 H193 SING N N 42 
HCY C9  H9   SING N N 43 
HCY C11 H11  SING N N 44 
HCY C14 H14  SING N N 45 
HCY O2  H2   SING N N 46 
HCY C12 H121 SING N N 47 
HCY C12 H122 SING N N 48 
HCY C18 H181 SING N N 49 
HCY C18 H182 SING N N 50 
HCY C18 H183 SING N N 51 
HCY C15 H151 SING N N 52 
HCY C15 H152 SING N N 53 
HCY C16 H161 SING N N 54 
HCY C16 H162 SING N N 55 
HCY O3  H3   SING N N 56 
HCY C21 H211 SING N N 57 
HCY C21 H212 SING N N 58 
HCY O5  H5   SING N N 59 
# 
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 
HCY SMILES           ACDLabs              10.04 O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C                                                                                                                           
HCY InChI            InChI                1.02b InChI=1/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 
HCY InChIKey         InChI                1.02b JYGXADMDTFJGBT-VWUMJDOOBO                                                                                                                                                     
HCY SMILES_CANONICAL CACTVS               3.341 C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23                                                                                                  
HCY SMILES           CACTVS               3.341 C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23                                                                                                           
HCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O                                                                                                   
HCY SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O                                                                                                                               
# 
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 
HCY "SYSTEMATIC NAME" ACDLabs              10.04 (11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione                                                                                             
HCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one 
# 
