data_7EE
# 
_chem_comp.id                                    7EE 
_chem_comp.name                                  "(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-10-14 
_chem_comp.pdbx_modified_date                    2017-01-13 
_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                        387.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7EE 
_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        5TLO 
_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 
7EE C01 C1  C 0 1 Y N N 0.576  13.128 -27.055 -4.988 -2.374 -1.050 C01 7EE 1  
7EE C02 C2  C 0 1 Y N N -0.683 13.592 -26.979 -5.973 -1.895 -0.199 C02 7EE 2  
7EE C03 C3  C 0 1 Y N N -1.329 13.393 -25.826 -5.667 -0.898 0.711  C03 7EE 3  
7EE C04 C4  C 0 1 Y N N -0.761 12.763 -24.784 -4.383 -0.377 0.784  C04 7EE 4  
7EE C05 C5  C 0 1 Y N N 0.514  12.299 -24.861 -3.404 -0.861 -0.060 C05 7EE 5  
7EE C06 C6  C 0 1 Y N N 1.163  12.495 -26.026 -3.712 -1.856 -0.977 C06 7EE 6  
7EE C07 C7  C 0 1 N N N -1.622 12.620 -23.555 -4.128 0.714  1.790  C07 7EE 7  
7EE C08 C8  C 0 1 N N N -1.073 11.595 -22.567 -2.631 0.931  2.007  C08 7EE 8  
7EE C09 C9  C 0 1 N N R 0.415  11.888 -22.378 -1.960 1.041  0.637  C09 7EE 9  
7EE C10 C10 C 0 1 N N S 1.170  11.567 -23.682 -1.995 -0.347 -0.015 C10 7EE 10 
7EE C11 C11 C 0 1 N N S 1.016  11.006 -21.300 -0.503 1.440  0.754  C11 7EE 11 
7EE C12 C12 C 0 1 N N S 2.437  11.485 -20.899 0.031  1.587  -0.698 C12 7EE 12 
7EE C13 C13 C 0 1 N N N 3.255  11.031 -22.130 0.101  0.205  -1.314 C13 7EE 13 
7EE C14 C14 C 0 1 N N N 2.708  11.680 -23.444 -1.353 -0.331 -1.395 C14 7EE 14 
7EE O01 O1  O 0 1 N N N -1.297 14.233 -28.007 -7.233 -2.401 -0.259 O01 7EE 15 
7EE C15 C15 C 0 1 N N N 0.228  10.753 -20.020 -0.232 2.836  1.324  C15 7EE 16 
7EE C16 C16 C 0 1 N N N 1.326  9.987  -19.282 1.179  3.172  0.766  C16 7EE 17 
7EE C17 C17 C 0 1 N N S 2.551  10.903 -19.447 1.358  2.313  -0.511 C17 7EE 18 
7EE C18 C18 C 0 1 N N N 2.608  13.022 -20.776 -0.924 2.463  -1.510 C18 7EE 19 
7EE O02 O2  O 0 1 N N N 2.447  11.948 -18.504 1.626  3.152  -1.637 O02 7EE 20 
7EE C19 C19 C 0 1 N N N 3.698  10.087 -18.986 2.449  1.343  -0.325 C19 7EE 21 
7EE C20 C20 C 0 1 N N N 4.474  9.406  -18.350 3.320  0.570  -0.176 C20 7EE 22 
7EE C21 C21 C 0 1 Y N N 5.167  8.591  -17.584 4.381  -0.374 0.005  C21 7EE 23 
7EE C22 C22 C 0 1 Y N N 6.488  8.719  -17.371 5.690  0.073  0.195  C22 7EE 24 
7EE C23 C23 C 0 1 Y N N 7.116  7.830  -16.579 6.709  -0.838 0.369  C23 7EE 25 
7EE C24 C24 C 0 1 Y N N 6.445  6.817  -15.991 6.436  -2.201 0.355  C24 7EE 26 
7EE C25 C25 C 0 1 Y N N 5.125  6.705  -16.208 5.133  -2.649 0.167  C25 7EE 27 
7EE C26 C26 C 0 1 Y N N 4.496  7.586  -16.999 4.109  -1.743 -0.002 C26 7EE 28 
7EE N01 N1  N 0 1 N N N 7.108  6.017  -15.256 7.470  -3.121 0.531  N01 7EE 29 
7EE H1  H1  H 0 1 N N N 1.132  13.268 -27.970 -5.218 -3.152 -1.763 H1  7EE 30 
7EE H2  H2  H 0 1 N N N -2.343 13.751 -25.728 -6.435 -0.522 1.372  H2  7EE 31 
7EE H3  H3  H 0 1 N N N 2.176  12.136 -26.134 -2.945 -2.228 -1.640 H3  7EE 32 
7EE H4  H4  H 0 1 N N N -1.682 13.596 -23.052 -4.575 1.642  1.432  H4  7EE 33 
7EE H5  H5  H 0 1 N N N -2.629 12.305 -23.866 -4.590 0.440  2.738  H5  7EE 34 
7EE H6  H6  H 0 1 N N N -1.598 11.683 -21.604 -2.470 1.851  2.569  H6  7EE 35 
7EE H7  H7  H 0 1 N N N -1.208 10.579 -22.967 -2.212 0.087  2.554  H7  7EE 36 
7EE H8  H8  H 0 1 N N N 0.557  12.948 -22.119 -2.494 1.764  0.020  H8  7EE 37 
7EE H9  H9  H 0 1 N N N 0.987  10.498 -23.866 -1.413 -1.016 0.618  H9  7EE 38 
7EE H10 H10 H 0 1 N N N 1.159  10.019 -21.764 0.058  0.677  1.294  H10 7EE 39 
7EE H11 H11 H 0 1 N N N 3.193  9.936  -22.218 0.527  0.268  -2.315 H11 7EE 40 
7EE H12 H12 H 0 1 N N N 4.305  11.329 -21.993 0.715  -0.446 -0.692 H12 7EE 41 
7EE H13 H13 H 0 1 N N N 3.215  11.197 -24.293 -1.337 -1.345 -1.796 H13 7EE 42 
7EE H14 H14 H 0 1 N N N 2.966  12.749 -23.423 -1.939 0.307  -2.057 H14 7EE 43 
7EE H15 H15 H 0 1 N N N -2.178 14.477 -27.748 -7.380 -3.161 0.321  H15 7EE 44 
7EE H16 H16 H 0 1 N N N -0.054 11.684 -19.507 -0.970 3.551  0.961  H16 7EE 45 
7EE H17 H17 H 0 1 N N N -0.670 10.142 -20.191 -0.220 2.812  2.414  H17 7EE 46 
7EE H18 H18 H 0 1 N N N 1.071  9.854  -18.220 1.240  4.231  0.517  H18 7EE 47 
7EE H19 H19 H 0 1 N N N 1.502  9.004  -19.743 1.942  2.915  1.501  H19 7EE 48 
7EE H20 H20 H 0 1 N N N 2.039  13.386 -19.908 -1.038 3.429  -1.018 H20 7EE 49 
7EE H21 H21 H 0 1 N N N 3.673  13.263 -20.643 -0.520 2.611  -2.511 H21 7EE 50 
7EE H22 H22 H 0 1 N N N 2.234  13.507 -21.690 -1.896 1.974  -1.579 H22 7EE 51 
7EE H23 H23 H 0 1 N N N 2.517  11.591 -17.626 2.458  3.640  -1.574 H23 7EE 52 
7EE H24 H24 H 0 1 N N N 7.039  9.526  -17.830 5.903  1.132  0.205  H24 7EE 53 
7EE H25 H25 H 0 1 N N N 8.178  7.929  -16.411 7.722  -0.492 0.516  H25 7EE 54 
7EE H26 H26 H 0 1 N N N 4.569  5.904  -15.745 4.924  -3.709 0.156  H26 7EE 55 
7EE H27 H27 H 0 1 N N N 3.434  7.486  -17.168 3.096  -2.092 -0.144 H27 7EE 56 
7EE H28 H28 H 0 1 N N N 6.495  5.319  -14.885 8.379  -2.809 0.662  H28 7EE 57 
7EE H29 H29 H 0 1 N N N 7.822  5.578  -15.801 7.280  -4.072 0.522  H29 7EE 58 
# 
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 
7EE O01 C02 SING N N 1  
7EE C01 C02 DOUB Y N 2  
7EE C01 C06 SING Y N 3  
7EE C02 C03 SING Y N 4  
7EE C06 C05 DOUB Y N 5  
7EE C03 C04 DOUB Y N 6  
7EE C05 C04 SING Y N 7  
7EE C05 C10 SING N N 8  
7EE C04 C07 SING N N 9  
7EE C10 C14 SING N N 10 
7EE C10 C09 SING N N 11 
7EE C07 C08 SING N N 12 
7EE C14 C13 SING N N 13 
7EE C08 C09 SING N N 14 
7EE C09 C11 SING N N 15 
7EE C13 C12 SING N N 16 
7EE C11 C12 SING N N 17 
7EE C11 C15 SING N N 18 
7EE C12 C18 SING N N 19 
7EE C12 C17 SING N N 20 
7EE C15 C16 SING N N 21 
7EE C17 C16 SING N N 22 
7EE C17 C19 SING N N 23 
7EE C17 O02 SING N N 24 
7EE C19 C20 TRIP N N 25 
7EE C20 C21 SING N N 26 
7EE C21 C22 DOUB Y N 27 
7EE C21 C26 SING Y N 28 
7EE C22 C23 SING Y N 29 
7EE C26 C25 DOUB Y N 30 
7EE C23 C24 DOUB Y N 31 
7EE C25 C24 SING Y N 32 
7EE C24 N01 SING N N 33 
7EE C01 H1  SING N N 34 
7EE C03 H2  SING N N 35 
7EE C06 H3  SING N N 36 
7EE C07 H4  SING N N 37 
7EE C07 H5  SING N N 38 
7EE C08 H6  SING N N 39 
7EE C08 H7  SING N N 40 
7EE C09 H8  SING N N 41 
7EE C10 H9  SING N N 42 
7EE C11 H10 SING N N 43 
7EE C13 H11 SING N N 44 
7EE C13 H12 SING N N 45 
7EE C14 H13 SING N N 46 
7EE C14 H14 SING N N 47 
7EE O01 H15 SING N N 48 
7EE C15 H16 SING N N 49 
7EE C15 H17 SING N N 50 
7EE C16 H18 SING N N 51 
7EE C16 H19 SING N N 52 
7EE C18 H20 SING N N 53 
7EE C18 H21 SING N N 54 
7EE C18 H22 SING N N 55 
7EE O02 H23 SING N N 56 
7EE C22 H24 SING N N 57 
7EE C23 H25 SING N N 58 
7EE C25 H26 SING N N 59 
7EE C26 H27 SING N N 60 
7EE N01 H28 SING N N 61 
7EE N01 H29 SING N N 62 
# 
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 
7EE SMILES           ACDLabs              12.01 "c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O"                                                                                                                                         
7EE InChI            InChI                1.03  "InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1" 
7EE InChIKey         InChI                1.03  FQPSDHHNLDJLLV-JMTTVTNBSA-N                                                                                                                                                                    
7EE SMILES_CANONICAL CACTVS               3.385 "C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5"                                                                                                                        
7EE SMILES           CACTVS               3.385 "C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5"                                                                                                                                
7EE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O"                                                                                                                           
7EE SMILES           "OpenEye OEToolkits" 2.0.6 "CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)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 
7EE "SYSTEMATIC NAME" ACDLabs              12.01 "(14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol"                                                                   
7EE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(8~{R},9~{S},13~{S},14~{S},17~{S})-17-[2-(4-aminophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-3,17-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7EE "Create component"   2016-10-14 RCSB 
7EE "Other modification" 2016-10-14 RCSB 
7EE "Initial release"    2017-01-18 RCSB 
# 
