data_EQI
# 
_chem_comp.id                                    EQI 
_chem_comp.name                                  EQUILIN 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-12-08 
_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                        268.350 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EQI 
_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        1EQU 
_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 
EQI C1   C1   C 0 1 Y N N 6.660  28.955 31.980 0.163  0.194  -4.402 C1   EQI 1  
EQI C2   C2   C 0 1 Y N N 8.005  29.145 31.681 -0.954 0.284  -3.590 C2   EQI 2  
EQI C3   C3   C 0 1 Y N N 9.015  28.919 32.597 -0.871 -0.017 -2.238 C3   EQI 3  
EQI C4   C4   C 0 1 Y N N 8.644  28.455 33.947 0.317  -0.394 -1.691 C4   EQI 4  
EQI C5   C5   C 0 1 Y N N 7.298  28.282 34.204 1.454  -0.502 -2.513 C5   EQI 5  
EQI C6   C6   C 0 1 Y N N 6.307  28.515 33.285 1.376  -0.201 -3.855 C6   EQI 6  
EQI C10  C10  C 0 1 N N N 10.465 29.098 32.252 -2.121 0.104  -1.414 C10  EQI 7  
EQI C11  C11  C 0 1 N N N 11.453 28.626 33.283 -1.881 -0.152 0.033  C11  EQI 8  
EQI C12  C12  C 0 1 N N N 11.103 28.176 34.528 -0.758 -0.518 0.552  C12  EQI 9  
EQI C13  C13  C 0 1 N N S 9.657  28.085 34.975 0.493  -0.760 -0.248 C13  EQI 10 
EQI C16  C16  C 0 1 N N S 12.068 27.694 35.585 -0.608 -0.762 2.046  C16  EQI 11 
EQI C17  C17  C 0 1 N N S 11.755 26.214 35.971 0.523  0.204  2.494  C17  EQI 12 
EQI C18  C18  C 0 1 N N N 10.342 26.120 36.488 1.811  -0.261 1.859  C18  EQI 13 
EQI C19  C19  C 0 1 N N N 9.353  26.636 35.473 1.692  -0.024 0.343  C19  EQI 14 
EQI C24  C24  C 0 1 N N N 13.562 27.649 35.400 -1.763 -0.276 2.928  C24  EQI 15 
EQI C25  C25  C 0 1 N N N 14.060 26.808 36.646 -1.062 -0.042 4.296  C25  EQI 16 
EQI C26  C26  C 0 1 N N N 12.859 25.903 36.954 0.402  0.185  3.984  C26  EQI 17 
EQI C27  C27  C 0 1 N N N 11.975 25.221 34.791 0.199  1.611  1.987  C27  EQI 18 
EQI O1   O1   O 0 1 N N N 5.668  29.162 31.104 0.074  0.492  -5.725 O1   EQI 19 
EQI O26  O26  O 0 1 N N N 12.821 25.047 37.830 1.303  0.329  4.775  O26  EQI 20 
EQI H2   H2   H 0 1 N N N 8.283  29.490 30.671 -1.899 0.592  -4.013 H2   EQI 21 
EQI H5   H5   H 0 1 N N N 6.995  27.935 35.206 2.399  -0.811 -2.089 H5   EQI 22 
EQI H6   H6   H 0 1 N N N 5.258  28.353 33.586 2.254  -0.273 -4.479 H6   EQI 23 
EQI H10  H10  H 0 1 N N N 10.682 28.614 31.271 -2.855 -0.612 -1.782 H10  EQI 24 
EQI H102 2H10 H 0 0 N N N 10.664 30.165 31.998 -2.523 1.110  -1.532 H102 EQI 25 
EQI H11  H11  H 0 1 N N N 12.542 28.608 33.108 -2.718 -0.020 0.704  H11  EQI 26 
EQI H131 1H13 H 0 0 N N N 9.560  28.841 35.788 0.710  -1.827 -0.204 H131 EQI 27 
EQI H16  H16  H 0 1 N N N 11.876 28.521 36.307 -0.369 -1.806 2.251  H16  EQI 28 
EQI H181 1H18 H 0 0 N N N 10.092 25.082 36.812 2.649  0.309  2.259  H181 EQI 29 
EQI H182 2H18 H 0 0 N N N 10.229 26.637 37.469 1.958  -1.323 2.057  H182 EQI 30 
EQI H191 1H19 H 0 0 N N N 8.312  26.567 35.868 1.580  1.044  0.158  H191 EQI 31 
EQI H192 2H19 H 0 0 N N N 9.272  25.933 34.610 2.601  -0.374 -0.144 H192 EQI 32 
EQI H241 1H24 H 0 0 N N N 13.894 27.253 34.411 -2.180 0.654  2.542  H241 EQI 33 
EQI H242 2H24 H 0 0 N N N 14.045 28.648 35.292 -2.534 -1.041 3.013  H242 EQI 34 
EQI H251 1H25 H 0 0 N N N 15.021 26.266 36.487 -1.483 0.835  4.786  H251 EQI 35 
EQI H252 2H25 H 0 0 N N N 14.415 27.419 37.508 -1.181 -0.919 4.931  H252 EQI 36 
EQI H271 1H27 H 0 0 N N N 11.751 24.164 35.066 1.015  2.287  2.245  H271 EQI 37 
EQI H272 2H27 H 0 0 N N N 11.390 25.531 33.894 0.076  1.587  0.905  H272 EQI 38 
EQI H273 3H27 H 0 0 N N N 13.005 25.315 34.376 -0.722 1.961  2.451  H273 EQI 39 
EQI HO1  HO1  H 0 1 N N N 4.749  29.032 31.308 0.261  1.437  -5.812 HO1  EQI 40 
# 
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 
EQI C1  C2   DOUB Y N 1  
EQI C1  C6   SING Y N 2  
EQI C1  O1   SING N N 3  
EQI C2  C3   SING Y N 4  
EQI C2  H2   SING N N 5  
EQI C3  C4   DOUB Y N 6  
EQI C3  C10  SING N N 7  
EQI C4  C5   SING Y N 8  
EQI C4  C13  SING N N 9  
EQI C5  C6   DOUB Y N 10 
EQI C5  H5   SING N N 11 
EQI C6  H6   SING N N 12 
EQI C10 C11  SING N N 13 
EQI C10 H10  SING N N 14 
EQI C10 H102 SING N N 15 
EQI C11 C12  DOUB N N 16 
EQI C11 H11  SING N N 17 
EQI C12 C13  SING N N 18 
EQI C12 C16  SING N N 19 
EQI C13 C19  SING N N 20 
EQI C13 H131 SING N N 21 
EQI C16 C17  SING N N 22 
EQI C16 C24  SING N N 23 
EQI C16 H16  SING N N 24 
EQI C17 C18  SING N N 25 
EQI C17 C26  SING N N 26 
EQI C17 C27  SING N N 27 
EQI C18 C19  SING N N 28 
EQI C18 H181 SING N N 29 
EQI C18 H182 SING N N 30 
EQI C19 H191 SING N N 31 
EQI C19 H192 SING N N 32 
EQI C24 C25  SING N N 33 
EQI C24 H241 SING N N 34 
EQI C24 H242 SING N N 35 
EQI C25 C26  SING N N 36 
EQI C25 H251 SING N N 37 
EQI C25 H252 SING N N 38 
EQI C26 O26  DOUB N N 39 
EQI C27 H271 SING N N 40 
EQI C27 H272 SING N N 41 
EQI C27 H273 SING N N 42 
EQI O1  HO1  SING N N 43 
# 
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 
EQI SMILES           ACDLabs              10.04 O=C3CCC4C2=CCc1c(ccc(O)c1)C2CCC34C                                                                                                
EQI InChI            InChI                1.02b InChI=1/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 
EQI InChIKey         InChI                1.02b WKRLQDKEXYKHJB-HFTRVMKXBJ                                                                                                         
EQI SMILES_CANONICAL CACTVS               3.341 C[C@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]1CCC2=O                                                                                    
EQI SMILES           CACTVS               3.341 C[C]12CC[CH]3C(=CCc4cc(O)ccc34)[CH]1CCC2=O                                                                                        
EQI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@]12CC[C@@H]3c4ccc(cc4CC=C3[C@@H]1CCC2=O)O                                                                                     
EQI SMILES           "OpenEye OEToolkits" 1.5.0 CC12CCC3c4ccc(cc4CC=C3C1CCC2=O)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 
EQI "SYSTEMATIC NAME" ACDLabs              10.04 3-hydroxyestra-1,3,5(10),7-tetraen-17-one                                                      
EQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one 
# 
