data_HCY # _chem_comp.id HCY _chem_comp.name "(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C21 H30 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms CORTISOL _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-10-13 _chem_comp.pdbx_modified_date 2021-03-01 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 362.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HCY _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 2VDY _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 HCY C1 C1 C 0 1 N N N -9.671 0.944 -36.581 -3.163 1.695 -0.082 C1 HCY 1 HCY C2 C2 C 0 1 N N N -10.550 0.492 -35.415 -4.238 1.421 -1.133 C2 HCY 2 HCY C3 C3 C 0 1 N N N -11.323 1.673 -34.876 -5.209 0.415 -0.545 C3 HCY 3 HCY C4 C4 C 0 1 N N N -11.511 2.874 -35.718 -4.614 -0.816 -0.005 C4 HCY 4 HCY C5 C5 C 0 1 N N N -11.244 2.850 -37.038 -3.351 -0.794 0.410 C5 HCY 5 HCY C6 C6 C 0 1 N N N -11.820 3.951 -37.904 -2.725 -2.078 0.927 C6 HCY 6 HCY C7 C7 C 0 1 N N N -10.743 4.543 -38.813 -1.427 -2.309 0.145 C7 HCY 7 HCY C8 C8 C 0 1 N N S -9.877 3.497 -39.523 -0.520 -1.084 0.266 C8 HCY 8 HCY C9 C9 C 0 1 N N S -9.312 2.440 -38.545 -1.202 0.140 -0.370 C9 HCY 9 HCY C10 C10 C 0 1 N N R -10.392 1.759 -37.666 -2.491 0.432 0.397 C10 HCY 10 HCY C12 C12 C 0 1 N N N -7.205 2.222 -40.055 1.069 1.082 -0.981 C12 HCY 11 HCY C11 C11 C 0 1 N N S -8.256 1.496 -39.191 -0.296 1.367 -0.335 C11 HCY 12 HCY C13 C13 C 0 1 N N S -7.813 3.228 -41.044 1.684 -0.086 -0.234 C13 HCY 13 HCY C14 C14 C 0 1 N N S -8.694 4.173 -40.233 0.777 -1.321 -0.486 C14 HCY 14 HCY C15 C15 C 0 1 N N N -8.941 5.371 -41.148 1.654 -2.463 0.038 C15 HCY 15 HCY C16 C16 C 0 1 N N N -7.666 5.448 -41.996 3.066 -2.087 -0.488 C16 HCY 16 HCY C17 C17 C 0 1 N N R -6.811 4.219 -41.653 3.054 -0.554 -0.714 C17 HCY 17 HCY C18 C18 C 0 1 N N N -8.568 2.459 -42.138 1.734 0.224 1.263 C18 HCY 18 HCY C19 C19 C 0 1 N N N -11.329 0.821 -38.436 -2.068 0.683 1.846 C19 HCY 19 HCY C20 C20 C 0 1 N N N -6.055 3.694 -42.862 4.143 0.101 0.096 C20 HCY 20 HCY C21 C21 C 0 1 N N N -4.928 2.695 -42.681 4.679 1.449 -0.313 C21 HCY 21 HCY O1 O1 O 0 1 N N N -11.790 1.631 -33.751 -6.406 0.614 -0.521 O1 HCY 22 HCY O2 O2 O 0 1 N N N -8.863 0.457 -39.972 -0.097 1.761 1.024 O2 HCY 23 HCY O3 O3 O 0 1 N N N -5.858 4.652 -40.671 3.221 -0.257 -2.102 O3 HCY 24 HCY O4 O4 O 0 1 N N N -6.340 4.072 -43.991 4.586 -0.454 1.073 O4 HCY 25 HCY O5 O5 O 0 1 N N N -3.871 2.954 -43.610 5.696 1.856 0.605 O5 HCY 26 HCY H4 H4 H 0 1 N N N -11.869 3.787 -35.266 -5.194 -1.725 0.053 H4 HCY 27 HCY H2C1 1H2C H 0 0 N N N -9.916 0.075 -34.619 -4.764 2.345 -1.374 H2C1 HCY 28 HCY H2C2 2H2C H 0 0 N N N -11.254 -0.277 -35.765 -3.780 1.011 -2.033 H2C2 HCY 29 HCY H6C1 1H6C H 0 0 N N N -12.626 3.534 -38.526 -2.504 -1.981 1.990 H6C1 HCY 30 HCY H6C2 2H6C H 0 0 N N N -12.210 4.747 -37.252 -3.407 -2.913 0.765 H6C2 HCY 31 HCY H7C1 1H7C H 0 0 N N N -11.245 5.147 -39.583 -0.912 -3.181 0.547 H7C1 HCY 32 HCY H7C2 2H7C H 0 0 N N N -10.071 5.131 -38.171 -1.662 -2.482 -0.905 H7C2 HCY 33 HCY H8 H8 H 0 1 N N N -10.531 2.993 -40.250 -0.304 -0.890 1.317 H8 HCY 34 HCY H1C1 1H1C H 0 0 N N N -8.870 1.575 -36.169 -2.409 2.354 -0.512 H1C1 HCY 35 HCY H1C2 2H1C H 0 0 N N N -9.313 0.027 -37.071 -3.624 2.194 0.770 H1C2 HCY 36 HCY H191 1H19 H 0 0 N N N -11.553 1.254 -39.422 -2.927 0.553 2.503 H191 HCY 37 HCY H192 2H19 H 0 0 N N N -10.842 -0.157 -38.568 -1.287 -0.024 2.124 H192 HCY 38 HCY H193 3H19 H 0 0 N N N -12.264 0.692 -37.871 -1.688 1.701 1.942 H193 HCY 39 HCY H9 H9 H 0 1 N N N -8.721 2.999 -37.805 -1.458 -0.089 -1.405 H9 HCY 40 HCY H11 H11 H 0 1 N N N -7.732 1.056 -38.330 -0.780 2.181 -0.874 H11 HCY 41 HCY H14 H14 H 0 1 N N N -8.210 4.549 -39.320 0.580 -1.438 -1.552 H14 HCY 42 HCY H2 H2 H 0 1 N N N -8.997 0.765 -40.860 0.470 2.537 1.129 H2 HCY 43 HCY H121 1H12 H 0 0 N N N -6.528 2.769 -39.383 0.937 0.823 -2.031 H121 HCY 44 HCY H122 2H12 H 0 0 N N N -6.686 1.455 -40.649 1.712 1.958 -0.893 H122 HCY 45 HCY H181 1H18 H 0 0 N N N -8.749 3.123 -42.996 0.721 0.230 1.667 H181 HCY 46 HCY H182 2H18 H 0 0 N N N -7.966 1.597 -42.462 2.323 -0.538 1.773 H182 HCY 47 HCY H183 3H18 H 0 0 N N N -9.530 2.105 -41.740 2.192 1.201 1.417 H183 HCY 48 HCY H151 1H15 H 0 0 N N N -9.833 5.222 -41.775 1.643 -2.489 1.128 H151 HCY 49 HCY H152 2H15 H 0 0 N N N -9.136 6.298 -40.590 1.330 -3.418 -0.375 H152 HCY 50 HCY H161 1H16 H 0 0 N N N -7.921 5.446 -43.066 3.823 -2.350 0.250 H161 HCY 51 HCY H162 2H16 H 0 0 N N N -7.114 6.375 -41.783 3.264 -2.602 -1.428 H162 HCY 52 HCY H3 H3 H 0 1 N N N -5.005 4.748 -41.078 4.075 -0.532 -2.463 H3 HCY 53 HCY H211 1H21 H 0 0 N N N -4.535 2.778 -41.657 5.100 1.383 -1.316 H211 HCY 54 HCY H212 2H21 H 0 0 N N N -5.319 1.683 -42.861 3.870 2.179 -0.306 H212 HCY 55 HCY H5 H5 H 0 1 N N N -4.228 3.011 -44.489 6.087 2.717 0.403 H5 HCY 56 # # 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 HCY O1 C3 DOUB N N 1 HCY C3 C4 SING N N 2 HCY C3 C2 SING N N 3 HCY C4 C5 DOUB N N 4 HCY C5 C6 SING N N 5 HCY C5 C10 SING N N 6 HCY C6 C7 SING N N 7 HCY C7 C8 SING N N 8 HCY C2 C1 SING N N 9 HCY C1 C10 SING N N 10 HCY C10 C19 SING N N 11 HCY C10 C9 SING N N 12 HCY C9 C8 SING N N 13 HCY C9 C11 SING N N 14 HCY C8 C14 SING N N 15 HCY C11 O2 SING N N 16 HCY C11 C12 SING N N 17 HCY C12 C13 SING N N 18 HCY C13 C18 SING N N 19 HCY C13 C14 SING N N 20 HCY C13 C17 SING N N 21 HCY C14 C15 SING N N 22 HCY C15 C16 SING N N 23 HCY C16 C17 SING N N 24 HCY C17 O3 SING N N 25 HCY C17 C20 SING N N 26 HCY C20 O4 DOUB N N 27 HCY C20 C21 SING N N 28 HCY C21 O5 SING N N 29 HCY C4 H4 SING N N 30 HCY C2 H2C1 SING N N 31 HCY C2 H2C2 SING N N 32 HCY C6 H6C1 SING N N 33 HCY C6 H6C2 SING N N 34 HCY C7 H7C1 SING N N 35 HCY C7 H7C2 SING N N 36 HCY C8 H8 SING N N 37 HCY C1 H1C1 SING N N 38 HCY C1 H1C2 SING N N 39 HCY C19 H191 SING N N 40 HCY C19 H192 SING N N 41 HCY C19 H193 SING N N 42 HCY C9 H9 SING N N 43 HCY C11 H11 SING N N 44 HCY C14 H14 SING N N 45 HCY O2 H2 SING N N 46 HCY C12 H121 SING N N 47 HCY C12 H122 SING N N 48 HCY C18 H181 SING N N 49 HCY C18 H182 SING N N 50 HCY C18 H183 SING N N 51 HCY C15 H151 SING N N 52 HCY C15 H152 SING N N 53 HCY C16 H161 SING N N 54 HCY C16 H162 SING N N 55 HCY O3 H3 SING N N 56 HCY C21 H211 SING N N 57 HCY C21 H212 SING N N 58 HCY O5 H5 SING N N 59 # # 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 HCY SMILES ACDLabs 10.04 "O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C" HCY SMILES_CANONICAL CACTVS 3.341 "C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23" HCY SMILES CACTVS 3.341 "C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23" HCY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O" HCY SMILES "OpenEye OEToolkits" 1.5.0 "CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O" HCY InChI InChI 1.03 "InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1" HCY InChIKey InChI 1.03 JYGXADMDTFJGBT-VWUMJDOOSA-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 HCY "SYSTEMATIC NAME" ACDLabs 10.04 "(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione" HCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HCY "Create component" 2007-10-13 EBI HCY "Modify descriptor" 2011-06-04 RCSB HCY "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id HCY _pdbx_chem_comp_synonyms.name CORTISOL _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##