data_EQU
# 
_chem_comp.id                                    EQU 
_chem_comp.name                                  EQUILENIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        266.334 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQU 
_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        1QJG 
_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 
EQU C1   C1   C 0 1 Y N N -36.532 70.355 -40.494 0.193  0.126  -4.373 C1   EQU 1  
EQU C2   C2   C 0 1 Y N N -35.498 69.592 -40.016 -0.971 0.094  -3.661 C2   EQU 2  
EQU C3   C3   C 0 1 Y N N -35.671 68.965 -38.764 -0.927 -0.051 -2.264 C3   EQU 3  
EQU C4   C4   C 0 1 Y N N -36.928 69.127 -38.001 0.324  -0.159 -1.615 C4   EQU 4  
EQU C5   C5   C 0 1 Y N N -37.947 69.912 -38.533 1.505  -0.123 -2.379 C5   EQU 5  
EQU C6   C6   C 0 1 Y N N -37.750 70.513 -39.756 1.430  0.016  -3.729 C6   EQU 6  
EQU C10  C10  C 0 1 Y N N -34.576 68.169 -38.264 -2.105 -0.091 -1.499 C10  EQU 7  
EQU C11  C11  C 0 1 Y N N -34.727 67.534 -37.000 -2.016 -0.247 -0.152 C11  EQU 8  
EQU C12  C12  C 0 1 Y N N -35.944 67.692 -36.261 -0.783 -0.360 0.490  C12  EQU 9  
EQU C13  C13  C 0 1 Y N N -37.055 68.483 -36.750 0.386  -0.296 -0.209 C13  EQU 10 
EQU C16  C16  C 0 1 N N R -36.046 67.013 -34.962 -0.737 -0.583 1.964  C16  EQU 11 
EQU C17  C17  C 0 1 N N S -37.505 66.678 -34.595 0.543  0.114  2.495  C17  EQU 12 
EQU C18  C18  C 0 1 N N N -38.403 67.935 -34.625 1.713  -0.659 1.922  C18  EQU 13 
EQU C19  C19  C 0 1 N N N -38.351 68.660 -35.984 1.752  -0.360 0.419  C19  EQU 14 
EQU C24  C24  C 0 1 N N N -35.387 65.620 -34.811 -1.832 0.077  2.804  C24  EQU 15 
EQU C25  C25  C 0 1 N N N -35.784 65.308 -33.335 -1.172 0.151  4.210  C25  EQU 16 
EQU C26  C26  C 0 1 N N N -37.180 66.026 -33.260 0.354  0.094  3.982  C26  EQU 17 
EQU C27  C27  C 0 1 N N N -38.092 65.587 -35.527 0.587  1.561  1.999  C27  EQU 18 
EQU O1   O1   O 0 1 N N N -36.344 70.921 -41.649 0.150  0.266  -5.724 O1   EQU 19 
EQU O26  O26  O 0 1 N N N -37.895 66.066 -32.299 1.216  0.049  4.826  O26  EQU 20 
EQU H2   H2   H 0 1 N N N -34.573 69.487 -40.608 -1.921 0.181  -4.168 H2   EQU 21 
EQU H5   H5   H 0 1 N N N -38.897 70.055 -37.992 2.467  -0.207 -1.895 H5   EQU 22 
EQU H6   H6   H 0 1 N N N -38.577 71.127 -40.148 2.338  0.042  -4.313 H6   EQU 23 
EQU H10  H10  H 0 1 N N N -33.641 68.048 -38.837 -3.069 0.000  -1.977 H10  EQU 24 
EQU H11  H11  H 0 1 N N N -33.903 66.921 -36.594 -2.923 -0.285 0.433  H11  EQU 25 
EQU H16  H16  H 0 1 N N N -35.524 67.768 -34.329 -0.696 -1.652 2.178  H16  EQU 26 
EQU H181 1H18 H 0 0 N N N -39.452 67.686 -34.341 2.641  -0.331 2.391  H181 EQU 27 
EQU H182 2H18 H 0 0 N N N -38.152 68.628 -33.789 1.569  -1.727 2.086  H182 EQU 28 
EQU H191 1H19 H 0 0 N N N -38.576 69.743 -35.852 2.253  0.594  0.264  H191 EQU 29 
EQU H192 2H19 H 0 0 N N N -39.217 68.357 -36.616 2.330  -1.140 -0.077 H192 EQU 30 
EQU H241 1H24 H 0 0 N N N -35.677 64.855 -35.568 -2.059 1.075  2.429  H241 EQU 31 
EQU H242 2H24 H 0 0 N N N -34.298 65.564 -35.048 -2.729 -0.541 2.829  H242 EQU 32 
EQU H251 1H25 H 0 0 N N N -35.778 64.230 -33.050 -1.453 1.080  4.706  H251 EQU 33 
EQU H252 2H25 H 0 0 N N N -35.041 65.611 -32.560 -1.481 -0.702 4.813  H252 EQU 34 
EQU H271 1H27 H 0 0 N N N -39.147 65.344 -35.261 1.524  2.023  2.308  H271 EQU 35 
EQU H272 2H27 H 0 0 N N N -37.997 65.874 -36.600 0.516  1.574  0.911  H272 EQU 36 
EQU H273 3H27 H 0 0 N N N -37.454 64.672 -35.535 -0.249 2.116  2.424  H273 EQU 37 
EQU HO1  HO1  H 0 1 N N N -37.060 71.449 -41.980 0.174  1.215  -5.907 HO1  EQU 38 
# 
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 
EQU C1  C2   DOUB Y N 1  
EQU C1  C6   SING Y N 2  
EQU C1  O1   SING N N 3  
EQU C2  C3   SING Y N 4  
EQU C2  H2   SING N N 5  
EQU C3  C4   DOUB Y N 6  
EQU C3  C10  SING Y N 7  
EQU C4  C5   SING Y N 8  
EQU C4  C13  SING Y N 9  
EQU C5  C6   DOUB Y N 10 
EQU C5  H5   SING N N 11 
EQU C6  H6   SING N N 12 
EQU C10 C11  DOUB Y N 13 
EQU C10 H10  SING N N 14 
EQU C11 C12  SING Y N 15 
EQU C11 H11  SING N N 16 
EQU C12 C13  DOUB Y N 17 
EQU C12 C16  SING N N 18 
EQU C13 C19  SING N N 19 
EQU C16 C17  SING N N 20 
EQU C16 C24  SING N N 21 
EQU C16 H16  SING N N 22 
EQU C17 C18  SING N N 23 
EQU C17 C26  SING N N 24 
EQU C17 C27  SING N N 25 
EQU C18 C19  SING N N 26 
EQU C18 H181 SING N N 27 
EQU C18 H182 SING N N 28 
EQU C19 H191 SING N N 29 
EQU C19 H192 SING N N 30 
EQU C24 C25  SING N N 31 
EQU C24 H241 SING N N 32 
EQU C24 H242 SING N N 33 
EQU C25 C26  SING N N 34 
EQU C25 H251 SING N N 35 
EQU C25 H252 SING N N 36 
EQU C26 O26  DOUB N N 37 
EQU C27 H271 SING N N 38 
EQU C27 H272 SING N N 39 
EQU C27 H273 SING N N 40 
EQU O1  HO1  SING N N 41 
# 
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 
EQU SMILES           ACDLabs              10.04 "O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C"                                                                                       
EQU SMILES_CANONICAL CACTVS               3.341 "C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O"                                                                                 
EQU SMILES           CACTVS               3.341 "C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O"                                                                                    
EQU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O"                                                                                   
EQU SMILES           "OpenEye OEToolkits" 1.5.0 "CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O"                                                                                           
EQU InChI            InChI                1.03  "InChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1" 
EQU InChIKey         InChI                1.03  PDRGHUMCVRDZLQ-WMZOPIPTSA-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 
EQU "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxyestra-1,3,5(10),6,8-pentaen-17-one"                                              
EQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(13S,14S)-3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EQU "Create component"  1999-07-08 RCSB 
EQU "Modify descriptor" 2011-06-04 RCSB 
# 
