data_17H
# 
_chem_comp.id                                    17H 
_chem_comp.name                                  17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H28 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-09-14 
_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                        312.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     17H 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2AMB 
_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 
17H C2   C2   C 0 1 N N N 26.186 6.566  4.230 -4.195 1.538  -0.836 C2   17H 1  
17H C4   C4   C 0 1 N N N 23.936 5.301  4.521 -4.352 -0.809 0.052  C4   17H 2  
17H C7   C7   C 0 1 N N N 24.895 1.588  4.335 -0.961 -2.202 -0.269 C7   17H 3  
17H C6   C6   C 0 1 N N N 24.113 2.754  4.966 -2.335 -2.197 0.412  C6   17H 4  
17H C9   C9   C 0 1 N N N 27.030 2.939  4.553 -0.861 0.259  0.077  C9   17H 5  
17H C11  C11  C 0 1 N N N 28.529 2.890  4.210 -0.132 1.449  -0.185 C11  17H 6  
17H C1   C1   C 0 1 N N N 26.978 5.400  4.080 -2.887 1.656  -0.059 C1   17H 7  
17H C3   C3   C 0 1 N N N 24.753 6.403  4.238 -4.998 0.377  -0.310 C3   17H 8  
17H C5   C5   C 0 1 N N N 24.728 4.134  4.664 -2.994 -0.861 0.166  C5   17H 9  
17H C8   C8   C 0 1 N N S 26.352 1.562  4.909 -0.140 -1.052 0.306  C8   17H 10 
17H C10  C10  C 0 1 N N N 26.264 4.121  4.480 -2.222 0.307  0.071  C10  17H 11 
17H C12  C12  C 0 1 N N N 29.323 1.730  4.190 1.209  1.505  -0.100 C12  17H 12 
17H C13  C13  C 0 1 N N S 28.719 0.412  4.579 1.940  0.267  0.289  C13  17H 13 
17H C14  C14  C 0 1 N N S 27.205 0.463  4.208 1.210  -0.940 -0.375 C14  17H 14 
17H C15  C15  C 0 1 N N N 26.672 -0.975 4.350 2.198  -2.079 -0.104 C15  17H 15 
17H C16  C16  C 0 1 N N N 27.928 -1.759 3.864 3.575  -1.419 -0.386 C16  17H 16 
17H C17  C17  C 0 1 N N S 29.175 -0.779 3.776 3.378  0.105  -0.187 C17  17H 17 
17H C18  C18  C 0 1 N N N 28.782 0.299  6.217 1.871  0.084  1.806  C18  17H 18 
17H C22  C22  C 0 1 N N N 30.112 0.760  7.021 2.401  1.343  2.496  C22  17H 19 
17H C21  C21  C 0 1 N N N 30.200 -1.792 1.732 4.984  0.541  -2.050 C21  17H 20 
17H C20  C20  C 0 1 N N N 29.356 -0.520 2.278 3.585  0.844  -1.511 C20  17H 21 
17H O3   O3   O 0 1 N N N 24.053 7.596  3.948 -6.205 0.471  -0.201 O3   17H 22 
17H O17  O17  O 0 1 N N N 30.317 -1.324 4.491 4.285  0.597  0.801  O17  17H 23 
17H H21  1H2  H 0 1 N N N 26.434 6.952  5.230 -3.976 1.379  -1.892 H21  17H 24 
17H H22  2H2  H 0 1 N N N 26.427 7.226  3.384 -4.769 2.458  -0.720 H22  17H 25 
17H H4   H4   H 0 1 N N N 22.861 5.335  4.616 -4.937 -1.696 0.245  H4   17H 26 
17H H71  1H7  H 0 1 N N N 24.934 1.722  3.244 -1.083 -2.065 -1.344 H71  17H 27 
17H H72  2H7  H 0 1 N N N 24.391 0.639  4.571 -0.457 -3.148 -0.073 H72  17H 28 
17H H61  1H6  H 0 1 N N N 24.140 2.615  6.057 -2.954 -2.992 -0.005 H61  17H 29 
17H H62  2H6  H 0 1 N N N 23.089 2.739  4.564 -2.212 -2.352 1.484  H62  17H 30 
17H H11  H11  H 0 1 N N N 29.011 3.824  3.964 -0.673 2.341  -0.464 H11  17H 31 
17H H11A 1H1  H 0 0 N N N 27.845 5.509  4.748 -2.217 2.337  -0.584 H11A 17H 32 
17H H12A 2H1  H 0 0 N N N 27.263 5.315  3.021 -3.094 2.052  0.935  H12A 17H 33 
17H H8   H8   H 0 1 N N N 26.303 1.370  5.991 0.003  -1.207 1.376  H8   17H 34 
17H H12  H12  H 0 1 N N N 30.361 1.787  3.897 1.744  2.417  -0.319 H12  17H 35 
17H H14  H14  H 0 1 N N N 27.102 0.810  3.169 1.089  -0.780 -1.446 H14  17H 36 
17H H151 1H15 H 0 0 N N N 25.747 -1.186 3.794 2.022  -2.912 -0.785 H151 17H 37 
17H H152 2H15 H 0 0 N N N 26.381 -1.226 5.381 2.133  -2.408 0.934  H152 17H 38 
17H H161 1H16 H 0 0 N N N 27.729 -2.183 2.869 3.886  -1.626 -1.410 H161 17H 39 
17H H162 2H16 H 0 0 N N N 28.150 -2.568 4.575 4.321  -1.795 0.315  H162 17H 40 
17H H181 1H18 H 0 0 N N N 28.736 -0.785 6.400 0.837  -0.086 2.105  H181 17H 41 
17H H182 2H18 H 0 0 N N N 27.965 0.931  6.596 2.479  -0.773 2.097  H182 17H 42 
17H H221 1H22 H 0 0 N N N 30.363 0.003  7.779 2.238  1.265  3.571  H221 17H 43 
17H H222 2H22 H 0 0 N N N 29.926 1.725  7.514 3.468  1.445  2.297  H222 17H 44 
17H H223 3H22 H 0 0 N N N 30.950 0.864  6.316 1.875  2.217  2.111  H223 17H 45 
17H H211 1H21 H 0 0 N N N 29.624 -2.714 1.901 5.732  0.871  -1.329 H211 17H 46 
17H H212 2H21 H 0 0 N N N 31.158 -1.854 2.270 5.086  -0.532 -2.214 H212 17H 47 
17H H213 3H21 H 0 0 N N N 30.391 -1.671 0.656 5.132  1.067  -2.993 H213 17H 48 
17H H201 1H20 H 0 0 N N N 29.874 0.431  2.084 3.483  1.917  -1.347 H201 17H 49 
17H H202 2H20 H 0 0 N N N 28.383 -0.445 1.770 2.838  0.513  -2.232 H202 17H 50 
17H H17  H17  H 0 1 N N N 31.041 -1.443 3.888 5.178  0.451  0.459  H17  17H 51 
# 
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 
17H C2  C1   SING N N 1  
17H C2  C3   SING N N 2  
17H C2  H21  SING N N 3  
17H C2  H22  SING N N 4  
17H C4  C3   SING N N 5  
17H C4  C5   DOUB N N 6  
17H C4  H4   SING N N 7  
17H C7  C6   SING N N 8  
17H C7  C8   SING N N 9  
17H C7  H71  SING N N 10 
17H C7  H72  SING N N 11 
17H C6  C5   SING N N 12 
17H C6  H61  SING N N 13 
17H C6  H62  SING N N 14 
17H C9  C11  SING N N 15 
17H C9  C8   SING N N 16 
17H C9  C10  DOUB N N 17 
17H C11 C12  DOUB N N 18 
17H C11 H11  SING N N 19 
17H C1  C10  SING N N 20 
17H C1  H11A SING N N 21 
17H C1  H12A SING N N 22 
17H C3  O3   DOUB N N 23 
17H C5  C10  SING N N 24 
17H C8  C14  SING N N 25 
17H C8  H8   SING N N 26 
17H C12 C13  SING N N 27 
17H C12 H12  SING N N 28 
17H C13 C14  SING N N 29 
17H C13 C17  SING N N 30 
17H C13 C18  SING N N 31 
17H C14 C15  SING N N 32 
17H C14 H14  SING N N 33 
17H C15 C16  SING N N 34 
17H C15 H151 SING N N 35 
17H C15 H152 SING N N 36 
17H C16 C17  SING N N 37 
17H C16 H161 SING N N 38 
17H C16 H162 SING N N 39 
17H C17 C20  SING N N 40 
17H C17 O17  SING N N 41 
17H C18 C22  SING N N 42 
17H C18 H181 SING N N 43 
17H C18 H182 SING N N 44 
17H C22 H221 SING N N 45 
17H C22 H222 SING N N 46 
17H C22 H223 SING N N 47 
17H C21 C20  SING N N 48 
17H C21 H211 SING N N 49 
17H C21 H212 SING N N 50 
17H C21 H213 SING N N 51 
17H C20 H201 SING N N 52 
17H C20 H202 SING N N 53 
17H O17 H17  SING N N 54 
# 
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 
17H SMILES           ACDLabs              10.04 O=C4C=C3C(=C2C=CC1(C(CCC1(O)CC)C2CC3)CC)CC4                                                                                                           
17H InChI            InChI                1.02b InChI=1/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1 
17H InChIKey         InChI                1.02b OXHNQTSIKGHVBH-ANULTFPQBF                                                                                                                             
17H SMILES_CANONICAL CACTVS               3.341 CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12CC                                                                                                
17H SMILES           CACTVS               3.341 CC[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CCC4=C3C=C[C]12CC                                                                                                     
17H SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O                                                                                           
17H SMILES           "OpenEye OEToolkits" 1.5.0 CCC1(CCC2C1(C=CC3=C4CCC(=O)C=C4CCC23)CC)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 
17H "SYSTEMATIC NAME" ACDLabs              10.04 "(8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)" 
17H "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (8S,13S,14S,17S)-13,17-diethyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one                                  
# 
