data_7FS # _chem_comp.id 7FS _chem_comp.name "(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H35 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-18 _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 389.573 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7FS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5TN3 _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 7FS C01 C1 C 0 1 Y N N 7.586 5.713 35.414 6.156 -1.959 -0.256 C01 7FS 1 7FS C02 C2 C 0 1 Y N N 6.827 6.373 34.522 6.972 -0.916 0.157 C02 7FS 2 7FS C03 C3 C 0 1 Y N N 7.396 6.697 33.350 6.442 0.356 0.296 C03 7FS 3 7FS C04 C4 C 0 1 Y N N 8.674 6.383 33.063 5.102 0.596 0.026 C04 7FS 4 7FS C05 C5 C 0 1 Y N N 9.437 5.714 33.966 4.296 -0.443 -0.394 C05 7FS 5 7FS C06 C6 C 0 1 Y N N 8.859 5.391 35.141 4.827 -1.717 -0.534 C06 7FS 6 7FS C07 C7 C 0 1 N N N 9.183 6.807 31.704 4.590 1.999 0.222 C07 7FS 7 7FS C08 C8 C 0 1 N N N 10.707 6.811 31.637 3.237 2.195 -0.459 C08 7FS 8 7FS C09 C9 C 0 1 N N R 11.229 5.476 32.174 2.325 1.038 -0.052 C09 7FS 9 7FS C10 C10 C 0 1 N N S 10.899 5.351 33.677 2.847 -0.236 -0.729 C10 7FS 10 7FS C11 C11 C 0 1 N N S 12.738 5.356 31.994 0.904 1.244 -0.535 C11 7FS 11 7FS C12 C12 C 0 1 N N S 13.253 3.971 32.424 0.076 0.047 0.012 C12 7FS 12 7FS C13 C13 C 0 1 N N N 12.951 3.818 33.927 0.522 -1.204 -0.716 C13 7FS 13 7FS C14 C14 C 0 1 N N N 11.444 4.005 34.224 2.002 -1.447 -0.364 C14 7FS 14 7FS C15 C15 C 0 1 N N N 13.295 5.547 30.585 0.154 2.437 0.069 C15 7FS 15 7FS C16 C16 C 0 1 N N N 14.561 4.673 30.552 -1.336 2.037 -0.109 C16 7FS 16 7FS C17 C17 C 0 1 N N S 14.728 4.136 31.990 -1.366 0.491 -0.201 C17 7FS 17 7FS O01 O1 O 0 1 N N N 5.534 6.702 34.793 8.285 -1.141 0.424 O01 7FS 18 7FS N01 N1 N 0 1 N N N 15.555 2.910 32.001 -2.228 -0.063 0.847 N01 7FS 19 7FS C18 C18 C 0 1 N N N 12.619 2.787 31.657 0.335 -0.112 1.512 C18 7FS 20 7FS H1 H1 H 0 1 N N N 7.163 5.437 36.368 6.561 -2.954 -0.364 H1 7FS 21 7FS H2 H2 H 0 1 N N N 6.810 7.227 32.613 7.077 1.168 0.618 H2 7FS 22 7FS H3 H3 H 0 1 N N N 9.437 4.859 35.882 4.192 -2.529 -0.854 H3 7FS 23 7FS H4 H4 H 0 1 N N N 8.816 7.821 31.489 4.485 2.195 1.289 H4 7FS 24 7FS H5 H5 H 0 1 N N N 8.797 6.109 30.947 5.307 2.702 -0.201 H5 7FS 25 7FS H6 H6 H 0 1 N N N 11.031 6.942 30.594 2.797 3.140 -0.138 H6 7FS 26 7FS H7 H7 H 0 1 N N N 11.102 7.635 32.249 3.366 2.198 -1.541 H7 7FS 27 7FS H8 H8 H 0 1 N N N 10.736 4.655 31.633 2.347 0.915 1.031 H8 7FS 28 7FS H9 H9 H 0 1 N N N 11.498 6.129 34.173 2.769 -0.099 -1.807 H9 7FS 29 7FS H10 H10 H 0 1 N N N 13.214 6.104 32.646 0.871 1.267 -1.624 H10 7FS 30 7FS H11 H11 H 0 1 N N N 13.258 2.813 34.253 -0.080 -2.053 -0.394 H11 7FS 31 7FS H12 H12 H 0 1 N N N 13.522 4.575 34.485 0.416 -1.062 -1.792 H12 7FS 32 7FS H13 H13 H 0 1 N N N 11.292 3.978 35.313 2.363 -2.316 -0.914 H13 7FS 33 7FS H14 H14 H 0 1 N N N 10.886 3.181 33.756 2.090 -1.638 0.706 H14 7FS 34 7FS H15 H15 H 0 1 N N N 13.546 6.603 30.406 0.399 2.552 1.125 H15 7FS 35 7FS H16 H16 H 0 1 N N N 12.569 5.209 29.830 0.379 3.351 -0.480 H16 7FS 36 7FS H17 H17 H 0 1 N N N 14.436 3.841 29.843 -1.918 2.372 0.750 H17 7FS 37 7FS H18 H18 H 0 1 N N N 15.436 5.274 30.262 -1.734 2.474 -1.025 H18 7FS 38 7FS H19 H19 H 0 1 N N N 15.200 4.912 32.611 -1.718 0.178 -1.184 H19 7FS 39 7FS H20 H20 H 0 1 N N N 5.304 6.395 35.662 8.867 -1.030 -0.341 H20 7FS 40 7FS H21 H21 H 0 1 N N N 16.546 3.043 32.002 -1.845 -0.338 1.694 H21 7FS 41 7FS H24 H24 H 0 1 N N N 11.570 2.669 31.966 0.024 0.793 2.033 H24 7FS 42 7FS H25 H25 H 0 1 N N N 12.663 2.985 30.576 -0.232 -0.963 1.890 H25 7FS 43 7FS H26 H26 H 0 1 N N N 13.173 1.864 31.884 1.399 -0.281 1.681 H26 7FS 44 7FS C1 C19 C 0 1 Y N N ? ? ? -3.600 -0.196 0.624 C1 7FS 45 7FS C2 C20 C 0 1 Y N N ? ? ? -4.419 -0.721 1.616 C2 7FS 46 7FS C3 C21 C 0 1 Y N N ? ? ? -5.776 -0.850 1.393 C3 7FS 47 7FS C4 C22 C 0 1 Y N N ? ? ? -6.320 -0.457 0.184 C4 7FS 48 7FS C5 C23 C 0 1 Y N N ? ? ? -5.508 0.066 -0.805 C5 7FS 49 7FS C6 C24 C 0 1 Y N N ? ? ? -4.151 0.203 -0.587 C6 7FS 50 7FS C7 C25 C 0 1 N N N ? ? ? -7.801 -0.600 -0.056 C7 7FS 51 7FS C8 C26 C 0 1 N N N ? ? ? -8.406 0.776 -0.342 C8 7FS 52 7FS C9 C27 C 0 1 N N N ? ? ? -8.037 -1.520 -1.255 C9 7FS 53 7FS H22 H22 H 0 1 N N N ? ? ? -3.994 -1.028 2.560 H22 7FS 54 7FS H23 H23 H 0 1 N N N ? ? ? -6.412 -1.259 2.164 H23 7FS 55 7FS H27 H27 H 0 1 N N N ? ? ? -5.936 0.373 -1.748 H27 7FS 56 7FS H28 H28 H 0 1 N N N ? ? ? -3.518 0.612 -1.360 H28 7FS 57 7FS H29 H29 H 0 1 N N N ? ? ? -8.272 -1.027 0.829 H29 7FS 58 7FS H30 H30 H 0 1 N N N ? ? ? -7.934 1.204 -1.227 H30 7FS 59 7FS H31 H31 H 0 1 N N N ? ? ? -9.477 0.673 -0.516 H31 7FS 60 7FS H32 H32 H 0 1 N N N ? ? ? -8.238 1.432 0.512 H32 7FS 61 7FS H33 H33 H 0 1 N N N ? ? ? -7.606 -2.500 -1.051 H33 7FS 62 7FS H34 H34 H 0 1 N N N ? ? ? -9.108 -1.624 -1.428 H34 7FS 63 7FS H35 H35 H 0 1 N N N ? ? ? -7.565 -1.093 -2.139 H35 7FS 64 # 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 7FS C16 C15 SING N N 1 7FS C16 C17 SING N N 2 7FS C15 C11 SING N N 3 7FS C08 C07 SING N N 4 7FS C08 C09 SING N N 5 7FS C18 C12 SING N N 6 7FS C07 C04 SING N N 7 7FS C17 N01 SING N N 8 7FS C17 C12 SING N N 9 7FS C11 C09 SING N N 10 7FS C11 C12 SING N N 11 7FS C09 C10 SING N N 12 7FS C12 C13 SING N N 13 7FS C04 C03 DOUB Y N 14 7FS C04 C05 SING Y N 15 7FS C03 C02 SING Y N 16 7FS C10 C05 SING N N 17 7FS C10 C14 SING N N 18 7FS C13 C14 SING N N 19 7FS C05 C06 DOUB Y N 20 7FS C02 O01 SING N N 21 7FS C02 C01 DOUB Y N 22 7FS C06 C01 SING Y N 23 7FS C01 H1 SING N N 24 7FS C03 H2 SING N N 25 7FS C06 H3 SING N N 26 7FS C07 H4 SING N N 27 7FS C07 H5 SING N N 28 7FS C08 H6 SING N N 29 7FS C08 H7 SING N N 30 7FS C09 H8 SING N N 31 7FS C10 H9 SING N N 32 7FS C11 H10 SING N N 33 7FS C13 H11 SING N N 34 7FS C13 H12 SING N N 35 7FS C14 H13 SING N N 36 7FS C14 H14 SING N N 37 7FS C15 H15 SING N N 38 7FS C15 H16 SING N N 39 7FS C16 H17 SING N N 40 7FS C16 H18 SING N N 41 7FS C17 H19 SING N N 42 7FS O01 H20 SING N N 43 7FS N01 H21 SING N N 44 7FS C18 H24 SING N N 45 7FS C18 H25 SING N N 46 7FS C18 H26 SING N N 47 7FS N01 C1 SING N N 48 7FS C1 C2 SING Y N 49 7FS C2 C3 DOUB Y N 50 7FS C3 C4 SING Y N 51 7FS C4 C5 DOUB Y N 52 7FS C5 C6 SING Y N 53 7FS C6 C1 DOUB Y N 54 7FS C4 C7 SING N N 55 7FS C7 C8 SING N N 56 7FS C7 C9 SING N N 57 7FS C2 H22 SING N N 58 7FS C3 H23 SING N N 59 7FS C5 H27 SING N N 60 7FS C6 H28 SING N N 61 7FS C7 H29 SING N N 62 7FS C8 H30 SING N N 63 7FS C8 H31 SING N N 64 7FS C8 H32 SING N N 65 7FS C9 H33 SING N N 66 7FS C9 H34 SING N N 67 7FS C9 H35 SING N N 68 # 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 7FS SMILES ACDLabs 12.01 "c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C" 7FS InChI InChI 1.03 "InChI=1S/C27H35NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1" 7FS InChIKey InChI 1.03 LVNCYXCFAYKFQG-VKINHPFQSA-N 7FS SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1" 7FS SMILES CACTVS 3.385 "CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1" 7FS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C" 7FS SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C" # 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 7FS "SYSTEMATIC NAME" ACDLabs 12.01 "(9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol" 7FS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[(4-propan-2-ylphenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7FS "Create component" 2016-10-18 RCSB 7FS "Initial release" 2017-01-18 RCSB #