data_ESR # _chem_comp.id ESR _chem_comp.name "5-ALPHA-ESTRAN-3,17-DIONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H26 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-29 _chem_comp.pdbx_modified_date 2020-06-17 _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 274.398 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ESR _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 1OHP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 ESR C1 C1 C 0 1 N N N 8.830 -9.416 -2.691 0.240 0.046 -4.494 C1 ESR 1 ESR C2 C2 C 0 1 N N N 7.616 -9.727 -1.806 -1.023 0.392 -3.740 C2 ESR 2 ESR C3 C3 C 0 1 N N S 6.650 -10.788 -2.283 -0.952 -0.232 -2.340 C3 ESR 3 ESR C4 C4 C 0 1 N N S 7.449 -12.125 -2.827 0.339 0.208 -1.650 C4 ESR 4 ESR C5 C5 C 0 1 N N N 8.436 -11.721 -4.063 1.550 -0.306 -2.433 C5 ESR 5 ESR C6 C6 C 0 1 N N N 9.462 -10.640 -3.550 1.568 0.328 -3.827 C6 ESR 6 ESR C10 C10 C 0 1 N N N 5.713 -11.114 -1.098 -2.161 0.245 -1.532 C10 ESR 7 ESR C11 C11 C 0 1 N N N 4.668 -12.224 -1.478 -2.102 -0.329 -0.117 C11 ESR 8 ESR C12 C12 C 0 1 N N R 5.411 -13.567 -1.968 -0.818 0.164 0.556 C12 ESR 9 ESR C13 C13 C 0 1 N N R 6.371 -13.230 -3.306 0.388 -0.365 -0.232 C13 ESR 10 ESR C16 C16 C 0 1 N N S 4.354 -14.681 -2.342 -0.719 -0.434 1.963 C16 ESR 11 ESR C17 C17 C 0 1 N N S 4.998 -16.020 -2.842 0.566 0.153 2.607 C17 ESR 12 ESR C19 C19 C 0 1 N N N 7.135 -14.628 -3.845 1.706 0.013 0.433 C19 ESR 13 ESR C24 C24 C 0 1 N N N 3.345 -15.186 -1.227 -1.812 0.000 2.948 C24 ESR 14 ESR C25 C25 C 0 1 N N N 2.656 -16.309 -2.072 -1.127 -0.210 4.326 C25 ESR 15 ESR C26 C26 C 0 1 N N N 3.784 -16.846 -3.094 0.400 -0.173 4.061 C26 ESR 16 ESR C27 C27 C 0 1 N N N 5.981 -16.927 -1.853 0.585 1.671 2.421 C27 ESR 17 ESR O1 O1 O 0 1 N N N 9.219 -8.356 -2.704 0.190 -0.440 -5.597 O1 ESR 18 ESR C18 C18 C 0 1 N N N 5.872 -15.560 -4.249 1.753 -0.462 1.895 C18 ESR 19 ESR O26 O26 O 0 1 N N N 3.634 -17.687 -3.869 1.282 -0.366 4.863 O26 ESR 20 ESR H2C1 1H2C H 0 0 N N N 7.998 -10.048 -0.826 -1.112 1.475 -3.652 H2C1 ESR 21 ESR H2C2 2H2C H 0 0 N N N 7.028 -8.797 -1.805 -1.887 -0.005 -4.273 H2C2 ESR 22 ESR H3 H3 H 0 1 N N N 6.062 -10.425 -3.139 -0.975 -1.318 -2.423 H3 ESR 23 ESR H4 H4 H 0 1 N N N 8.062 -12.545 -2.016 0.372 1.297 -1.603 H4 ESR 24 ESR H5C1 1H5C H 0 0 N N N 7.843 -11.306 -4.891 2.464 -0.041 -1.902 H5C1 ESR 25 ESR H5C2 2H5C H 0 0 N N N 8.974 -12.611 -4.423 1.487 -1.390 -2.528 H5C2 ESR 26 ESR H6C1 1H6C H 0 0 N N N 9.967 -10.211 -4.428 1.714 1.404 -3.739 H6C1 ESR 27 ESR H6C2 2H6C H 0 0 N N N 10.135 -11.171 -2.861 2.375 -0.105 -4.417 H6C2 ESR 28 ESR H101 1H10 H 0 0 N N N 6.318 -11.468 -0.251 -2.155 1.334 -1.481 H101 ESR 29 ESR H102 2H10 H 0 0 N N N 5.163 -10.199 -0.831 -3.077 -0.087 -2.020 H102 ESR 30 ESR H111 1H11 H 0 0 N N N 4.051 -12.455 -0.597 -2.966 0.011 0.451 H111 ESR 31 ESR H112 2H11 H 0 0 N N N 4.040 -11.849 -2.299 -2.104 -1.418 -0.166 H112 ESR 32 ESR H12 H12 H 0 1 N N N 6.041 -13.938 -1.146 -0.811 1.253 0.590 H12 ESR 33 ESR H13 H13 H 0 1 N N N 5.772 -12.851 -4.147 0.322 -1.451 -0.290 H13 ESR 34 ESR H16 H16 H 0 1 N N N 3.809 -14.106 -3.105 -0.659 -1.521 1.913 H16 ESR 35 ESR H191 1H19 H 0 0 N N N 7.777 -14.424 -4.715 1.820 1.097 0.407 H191 ESR 36 ESR H192 2H19 H 0 0 N N N 7.806 -15.084 -3.102 2.529 -0.443 -0.117 H192 ESR 37 ESR H241 1H24 H 0 0 N N N 3.863 -15.585 -0.343 -2.069 1.049 2.801 H241 ESR 38 ESR H242 2H24 H 0 0 N N N 2.680 -14.427 -0.790 -2.693 -0.632 2.852 H242 ESR 39 ESR H251 1H25 H 0 0 N N N 2.313 -17.124 -1.418 -1.422 0.580 5.015 H251 ESR 40 ESR H252 2H25 H 0 0 N N N 1.773 -15.929 -2.607 -1.403 -1.183 4.734 H252 ESR 41 ESR H271 1H27 H 0 0 N N N 5.799 -17.996 -2.036 0.614 1.907 1.357 H271 ESR 42 ESR H272 2H27 H 0 0 N N N 7.034 -16.692 -2.068 -0.311 2.103 2.864 H272 ESR 43 ESR H273 3H27 H 0 0 N N N 5.760 -16.692 -0.801 1.467 2.086 2.909 H273 ESR 44 ESR H181 1H18 H 0 0 N N N 5.207 -14.999 -4.922 2.680 -0.130 2.363 H181 ESR 45 ESR H182 2H18 H 0 0 N N N 6.241 -16.465 -4.753 1.686 -1.549 1.933 H182 ESR 46 # # 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 ESR C1 C2 SING N N 1 ESR C1 C6 SING N N 2 ESR C1 O1 DOUB N N 3 ESR C2 C3 SING N N 4 ESR C2 H2C1 SING N N 5 ESR C2 H2C2 SING N N 6 ESR C3 C4 SING N N 7 ESR C3 C10 SING N N 8 ESR C3 H3 SING N N 9 ESR C4 C5 SING N N 10 ESR C4 C13 SING N N 11 ESR C4 H4 SING N N 12 ESR C5 C6 SING N N 13 ESR C5 H5C1 SING N N 14 ESR C5 H5C2 SING N N 15 ESR C6 H6C1 SING N N 16 ESR C6 H6C2 SING N N 17 ESR C10 C11 SING N N 18 ESR C10 H101 SING N N 19 ESR C10 H102 SING N N 20 ESR C11 C12 SING N N 21 ESR C11 H111 SING N N 22 ESR C11 H112 SING N N 23 ESR C12 C13 SING N N 24 ESR C12 C16 SING N N 25 ESR C12 H12 SING N N 26 ESR C13 C19 SING N N 27 ESR C13 H13 SING N N 28 ESR C16 C17 SING N N 29 ESR C16 C24 SING N N 30 ESR C16 H16 SING N N 31 ESR C17 C26 SING N N 32 ESR C17 C27 SING N N 33 ESR C17 C18 SING N N 34 ESR C19 C18 SING N N 35 ESR C19 H191 SING N N 36 ESR C19 H192 SING N N 37 ESR C24 C25 SING N N 38 ESR C24 H241 SING N N 39 ESR C24 H242 SING N N 40 ESR C25 C26 SING N N 41 ESR C25 H251 SING N N 42 ESR C25 H252 SING N N 43 ESR C26 O26 DOUB N N 44 ESR C27 H271 SING N N 45 ESR C27 H272 SING N N 46 ESR C27 H273 SING N N 47 ESR C18 H181 SING N N 48 ESR C18 H182 SING N N 49 # # 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 ESR SMILES ACDLabs 10.04 "O=C4CC3CCC2C1CCC(=O)C1(C)CCC2C3CC4" ESR SMILES_CANONICAL CACTVS 3.341 "C[C@]12CC[C@@H]3[C@H]4CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CCC2=O" ESR SMILES CACTVS 3.341 "C[C]12CC[CH]3[CH]4CCC(=O)C[CH]4CC[CH]3[CH]1CCC2=O" ESR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@H]3CCC(=O)C4" ESR SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC3C(C1CCC2=O)CCC4C3CCC(=O)C4" ESR InChI InChI 1.03 "InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11,13-16H,2-10H2,1H3/t11-,13-,14+,15+,16-,18-/m0/s1" ESR InChIKey InChI 1.03 CRDKSBHJIGNEOH-IMRIKWHGSA-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 ESR "SYSTEMATIC NAME" ACDLabs 10.04 "(5beta,9beta,10alpha,13alpha,14beta)-estrane-3,17-dione" ESR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(5S,8R,9R,10S,13S,14S)-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ESR "Modify name" 2011-02-26 EBI ESR "Modify descriptor" 2011-06-04 RCSB ESR "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ESR _pdbx_chem_comp_synonyms.name "(13S)-13-METHYLDODECAHYDRO-1H-CYCLOPENTA[A]PHENANTHRENE-3,17(2H,4H)-DIONE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##