data_AER # _chem_comp.id AER _chem_comp.name Abiraterone _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C24 H31 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-06 _chem_comp.pdbx_modified_date 2021-03-13 _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 349.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AER _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 3RUK _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 AER C1 C1 C 0 1 N N N 27.852 1.756 32.426 -3.261 1.542 -0.884 C1 AER 1 AER C2 C2 C 0 1 N N N 28.146 3.180 31.976 -4.678 1.836 -0.388 C2 AER 2 AER C3 C3 C 0 1 N N S 29.444 3.262 31.214 -5.528 0.567 -0.476 C3 AER 3 AER O3 O3 O 0 1 N N N 29.583 4.605 30.762 -6.872 0.866 -0.096 O3 AER 4 AER C4 C4 C 0 1 N N N 29.392 2.362 29.976 -4.956 -0.496 0.467 C4 AER 5 AER C5 C5 C 0 1 N N N 28.910 0.973 30.290 -3.492 -0.710 0.118 C5 AER 6 AER C6 C6 C 0 1 N N N 29.539 -0.001 29.636 -3.078 -1.926 -0.082 C6 AER 7 AER C7 C7 C 0 1 N N N 29.455 -1.460 30.009 -1.659 -2.259 -0.440 C7 AER 8 AER C8 C8 C 0 1 N N R 28.243 -1.788 30.876 -0.732 -1.165 0.100 C8 AER 9 AER C9 C9 C 0 1 N N S 28.011 -0.678 31.913 -1.206 0.183 -0.462 C9 AER 10 AER C10 C10 C 0 1 N N R 27.792 0.715 31.303 -2.609 0.499 0.029 C10 AER 11 AER C11 C11 C 0 1 N N N 26.978 -1.043 32.982 -0.263 1.325 -0.098 C11 AER 12 AER C12 C12 C 0 1 N N N 27.199 -2.436 33.585 1.195 1.014 -0.479 C12 AER 13 AER C13 C13 C 0 1 N N S 27.253 -3.480 32.504 1.561 -0.277 0.214 C13 AER 14 AER C14 C14 C 0 1 N N S 28.459 -3.072 31.685 0.678 -1.396 -0.412 C14 AER 15 AER C15 C15 C 0 1 N N N 28.939 -4.324 30.955 1.425 -2.609 0.162 C15 AER 16 AER C16 C16 C 0 1 N N N 28.578 -5.502 31.842 2.882 -2.157 0.052 C16 AER 17 AER C17 C17 C 0 1 N N N 27.635 -4.877 32.864 2.944 -0.817 0.065 C17 AER 18 AER C18 C18 C 0 1 N N N 25.905 -3.621 31.775 1.221 -0.166 1.702 C18 AER 19 AER C19 C19 C 0 1 N N N 26.409 0.853 30.683 -2.484 1.104 1.429 C19 AER 20 AER C20 C20 C 0 1 Y N N 27.118 -5.621 34.078 4.177 -0.010 -0.049 C20 AER 21 AER C21 C21 C 0 1 Y N N 27.969 -6.466 34.777 4.607 0.783 1.016 C21 AER 22 AER N22 N22 N 0 1 Y N N 27.510 -7.121 35.850 5.705 1.502 0.915 N22 AER 23 AER C23 C23 C 0 1 Y N N 26.230 -6.988 36.269 6.437 1.505 -0.183 C23 AER 24 AER C24 C24 C 0 1 Y N N 25.333 -6.157 35.612 6.078 0.746 -1.282 C24 AER 25 AER C25 C25 C 0 1 Y N N 25.785 -5.468 34.498 4.935 -0.032 -1.225 C25 AER 26 AER H1 H1 H 0 1 N N N 28.653 1.454 33.117 -3.305 1.156 -1.903 H1 AER 27 AER H1A H1A H 0 1 N N N 26.873 1.761 32.927 -2.672 2.459 -0.868 H1A AER 28 AER H2 H2 H 0 1 N N N 27.329 3.521 31.323 -4.637 2.174 0.648 H2 AER 29 AER H2A H2A H 0 1 N N N 28.215 3.825 32.864 -5.125 2.614 -1.006 H2A AER 30 AER H3 H3 H 0 1 N N N 30.276 2.948 31.861 -5.514 0.191 -1.499 H3 AER 31 AER HO3 HO3 H 0 1 N N N 30.394 4.694 30.275 -7.469 0.106 -0.128 HO3 AER 32 AER H4 H4 H 0 1 N N N 28.702 2.813 29.247 -5.041 -0.156 1.499 H4 AER 33 AER H4A H4A H 0 1 N N N 30.406 2.291 29.555 -5.503 -1.431 0.341 H4A AER 34 AER H6 H6 H 0 1 N N N 30.147 0.270 28.786 -3.788 -2.734 0.013 H6 AER 35 AER H7 H7 H 0 1 N N N 29.386 -2.049 29.083 -1.387 -3.218 0.002 H7 AER 36 AER H7A H7A H 0 1 N N N 30.363 -1.725 30.571 -1.561 -2.317 -1.524 H7A AER 37 AER H8 H8 H 0 1 N N N 27.392 -1.896 30.188 -0.743 -1.163 1.190 H8 AER 38 AER H9 H9 H 0 1 N N N 28.968 -0.600 32.449 -1.245 0.105 -1.549 H9 AER 39 AER H11 H11 H 0 1 N N N 27.045 -0.302 33.792 -0.581 2.227 -0.621 H11 AER 40 AER H11A H11A H 0 0 N N N 25.981 -1.023 32.518 -0.318 1.502 0.976 H11A AER 41 AER H12 H12 H 0 1 N N N 28.150 -2.442 34.138 1.281 0.895 -1.559 H12 AER 42 AER H12A H12A H 0 0 N N N 26.368 -2.668 34.268 1.848 1.819 -0.140 H12A AER 43 AER H14 H14 H 0 1 N N N 29.298 -2.733 32.311 0.711 -1.372 -1.501 H14 AER 44 AER H15 H15 H 0 1 N N N 28.445 -4.413 29.976 1.148 -2.782 1.201 H15 AER 45 AER H15A H15A H 0 0 N N N 30.026 -4.283 30.793 1.246 -3.499 -0.442 H15A AER 46 AER H16 H16 H 0 1 N N N 28.907 -6.528 31.768 3.733 -2.817 -0.026 H16 AER 47 AER H18 H18 H 0 1 N N N 25.988 -4.392 30.995 0.174 0.116 1.815 H18 AER 48 AER H18A H18A H 0 0 N N N 25.127 -3.912 32.496 1.393 -1.126 2.187 H18A AER 49 AER H18B H18B H 0 0 N N N 25.636 -2.660 31.313 1.854 0.593 2.163 H18B AER 50 AER H19 H19 H 0 1 N N N 25.643 0.659 31.448 -1.926 0.422 2.070 H19 AER 51 AER H19A H19A H 0 0 N N N 26.284 1.872 30.289 -1.959 2.057 1.367 H19A AER 52 AER H19B H19B H 0 0 N N N 26.301 0.127 29.863 -3.479 1.263 1.845 H19B AER 53 AER H21 H21 H 0 1 N N N 28.993 -6.594 34.458 4.034 0.806 1.931 H21 AER 54 AER H23 H23 H 0 1 N N N 25.899 -7.542 37.135 7.331 2.109 -0.224 H23 AER 55 AER H24 H24 H 0 1 N N N 24.315 -6.051 35.958 6.686 0.758 -2.175 H24 AER 56 AER H25 H25 H 0 1 N N N 25.116 -4.816 33.955 4.634 -0.637 -2.067 H25 AER 57 # # 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 AER C1 H1 SING N N 1 AER C1 H1A SING N N 2 AER C2 C1 SING N N 3 AER C2 H2 SING N N 4 AER C2 H2A SING N N 5 AER C3 C2 SING N N 6 AER C3 H3 SING N N 7 AER O3 C3 SING N N 8 AER O3 HO3 SING N N 9 AER C4 C3 SING N N 10 AER C4 C5 SING N N 11 AER C4 H4 SING N N 12 AER C4 H4A SING N N 13 AER C5 C10 SING N N 14 AER C6 C5 DOUB N N 15 AER C6 C7 SING N N 16 AER C6 H6 SING N N 17 AER C7 C8 SING N N 18 AER C7 H7 SING N N 19 AER C7 H7A SING N N 20 AER C8 C14 SING N N 21 AER C8 C9 SING N N 22 AER C8 H8 SING N N 23 AER C9 C11 SING N N 24 AER C9 H9 SING N N 25 AER C10 C1 SING N N 26 AER C10 C9 SING N N 27 AER C11 C12 SING N N 28 AER C11 H11 SING N N 29 AER C11 H11A SING N N 30 AER C12 H12 SING N N 31 AER C12 H12A SING N N 32 AER C13 C12 SING N N 33 AER C13 C17 SING N N 34 AER C14 C13 SING N N 35 AER C14 H14 SING N N 36 AER C15 C14 SING N N 37 AER C15 C16 SING N N 38 AER C15 H15 SING N N 39 AER C15 H15A SING N N 40 AER C16 C17 DOUB N N 41 AER C16 H16 SING N N 42 AER C17 C20 SING N N 43 AER C18 C13 SING N N 44 AER C18 H18 SING N N 45 AER C18 H18A SING N N 46 AER C18 H18B SING N N 47 AER C19 C10 SING N N 48 AER C19 H19 SING N N 49 AER C19 H19A SING N N 50 AER C19 H19B SING N N 51 AER C20 C25 DOUB Y N 52 AER C20 C21 SING Y N 53 AER C21 N22 DOUB Y N 54 AER C21 H21 SING N N 55 AER N22 C23 SING Y N 56 AER C23 H23 SING N N 57 AER C24 C23 DOUB Y N 58 AER C24 H24 SING N N 59 AER C25 C24 SING Y N 60 AER C25 H25 SING N N 61 # # 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 AER SMILES ACDLabs 12.01 "OC4CC3=CCC5C2C(C(c1cccnc1)=CC2)(C)CCC5C3(C)CC4" AER SMILES_CANONICAL CACTVS 3.370 "C[C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC=C4c5cccnc5" AER SMILES CACTVS 3.370 "C[C]12CC[CH](O)CC1=CC[CH]3[CH]2CC[C]4(C)[CH]3CC=C4c5cccnc5" AER SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4c5cccnc5)C)O" AER SMILES "OpenEye OEToolkits" 1.7.2 "CC12CCC(CC1=CCC3C2CCC4(C3CC=C4c5cccnc5)C)O" AER InChI InChI 1.03 "InChI=1S/C24H31NO/c1-23-11-9-18(26)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22,26H,6,8-12,14H2,1-2H3/t18-,19-,21-,22-,23-,24+/m0/s1" AER InChIKey InChI 1.03 GZOSMCIZMLWJML-VJLLXTKPSA-N # _pdbx_chem_comp_identifier.comp_id AER _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.2 _pdbx_chem_comp_identifier.identifier "(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[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 AER "Create component" 2011-05-06 RCSB AER "Modify descriptor" 2011-06-04 RCSB AER "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AER _pdbx_chem_comp_synonyms.name "(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##