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 #