data_P1A # _chem_comp.id P1A _chem_comp.name 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H44 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "PONASTERONE A; 25-DEOXYECDYSTERONE; 25-DEOXY-20-HYDROXYECDYSONE," _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-09-25 _chem_comp.pdbx_modified_date 2020-05-27 _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 464.635 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P1A _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 1R1K _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 P1A C5 C5 C 0 1 N N R 4.823 28.608 253.742 0.713 0.367 -4.382 C5 P1A 1 P1A C10 C10 C 0 1 N N R 4.244 28.552 255.216 0.165 -0.790 -3.551 C10 P1A 2 P1A C1 C1 C 0 1 N N N 3.841 30.070 255.703 -0.980 -1.462 -4.314 C1 P1A 3 P1A C2 C2 C 0 1 N N S 5.052 31.019 255.472 -2.090 -0.443 -4.582 C2 P1A 4 P1A C3 C3 C 0 1 N N R 5.594 30.995 253.970 -1.534 0.713 -5.413 C3 P1A 5 P1A C4 C4 C 0 1 N N N 5.950 29.601 253.480 -0.393 1.389 -4.649 C4 P1A 6 P1A C9 C9 C 0 1 N N S 5.352 27.919 256.245 -0.334 -0.327 -2.194 C9 P1A 7 P1A C19 C19 C 0 1 N N N 2.846 27.738 255.089 1.272 -1.820 -3.319 C19 P1A 8 P1A C11 C11 C 0 1 N N N 4.739 27.778 257.707 -0.532 -1.540 -1.285 C11 P1A 9 P1A C8 C8 C 0 1 N N N 5.986 26.545 255.581 0.531 0.726 -1.558 C8 P1A 10 P1A C12 C12 C 0 1 N N N 5.509 26.784 258.541 -0.858 -1.135 0.160 C12 P1A 11 P1A C14 C14 C 0 1 N N R 6.582 25.576 256.597 0.217 1.070 -0.130 C14 P1A 12 P1A C13 C13 C 0 1 N N R 5.661 25.326 257.858 0.276 -0.266 0.662 C13 P1A 13 P1A C18 C18 C 0 1 N N N 4.249 24.687 257.536 1.614 -0.940 0.350 C18 P1A 14 P1A C17 C17 C 0 1 N N S 6.541 24.284 258.631 0.264 0.191 2.112 C17 P1A 15 P1A O14 O14 O 0 1 N N N 7.811 26.262 256.854 -1.078 1.664 -0.028 O14 P1A 16 P1A C15 C15 C 0 1 N N N 7.074 24.154 256.165 1.257 1.909 0.615 C15 P1A 17 P1A C20 C20 C 0 1 N N R 6.162 23.545 259.946 1.046 -0.790 2.987 C20 P1A 18 P1A C16 C16 C 0 1 N N N 7.027 23.327 257.466 0.961 1.577 2.105 C16 P1A 19 P1A C22 C22 C 0 1 N N R 7.414 22.510 260.372 1.007 -0.321 4.442 C22 P1A 20 P1A O20 O20 O 0 1 N N N 5.047 22.793 259.632 2.403 -0.849 2.541 O20 P1A 21 P1A C21 C21 C 0 1 N N N 5.702 24.587 261.115 0.414 -2.180 2.882 C21 P1A 22 P1A C6 C6 C 0 1 N N N 5.315 27.179 253.263 1.820 1.026 -3.586 C6 P1A 23 P1A C7 C7 C 0 1 N N N 5.918 26.221 254.264 1.519 1.351 -2.187 C7 P1A 24 P1A O3 O3 O 0 1 N N N 4.654 31.420 253.180 -1.042 0.212 -6.658 O3 P1A 25 P1A O2 O2 O 0 1 N N N 4.749 32.335 255.855 -3.153 -1.075 -5.298 O2 P1A 26 P1A O22 O22 O 0 1 N N N 7.074 21.727 261.519 1.778 -1.212 5.251 O22 P1A 27 P1A C23 C23 C 0 1 N N N 8.793 23.225 260.749 -0.440 -0.308 4.935 C23 P1A 28 P1A C24 C24 C 0 1 N N N 9.803 22.102 261.036 -0.488 0.236 6.364 C24 P1A 29 P1A C25 C25 C 0 1 N N N 11.274 22.383 260.979 -1.936 0.249 6.857 C25 P1A 30 P1A C26 C26 C 0 1 N N N 11.752 22.169 259.583 -1.984 0.794 8.286 C26 P1A 31 P1A C27 C27 C 0 1 N N N 11.933 21.434 261.972 -2.778 1.141 5.943 C27 P1A 32 P1A O6 O6 O 0 1 N N N 5.278 26.812 252.139 2.901 1.273 -4.080 O6 P1A 33 P1A H5 H5 H 0 1 N N N 3.946 28.973 253.157 1.108 -0.006 -5.327 H5 P1A 34 P1A H11 1H1 H 0 1 N N N 2.912 30.440 255.209 -1.378 -2.286 -3.722 H11 P1A 35 P1A H12 2H1 H 0 1 N N N 3.479 30.094 256.757 -0.601 -1.844 -5.262 H12 P1A 36 P1A H2 H2 H 0 1 N N N 5.870 30.628 256.120 -2.468 -0.061 -3.634 H2 P1A 37 P1A H3 H3 H 0 1 N N N 6.510 31.630 253.958 -2.325 1.439 -5.601 H3 P1A 38 P1A H41 1H4 H 0 1 N N N 6.912 29.249 253.918 -0.768 1.775 -3.701 H41 P1A 39 P1A H42 2H4 H 0 1 N N N 6.242 29.610 252.404 0.006 2.211 -5.244 H42 P1A 40 P1A H9 H9 H 0 1 N N N 6.220 28.603 256.387 -1.314 0.123 -2.347 H9 P1A 41 P1A H191 1H19 H 0 0 N N N 2.438 27.698 256.126 1.729 -2.084 -4.273 H191 P1A 42 P1A H192 2H19 H 0 0 N N N 2.138 28.169 254.342 2.029 -1.397 -2.658 H192 P1A 43 P1A H193 3H19 H 0 0 N N N 2.948 26.738 254.606 0.847 -2.713 -2.860 H193 P1A 44 P1A H111 1H11 H 0 0 N N N 4.668 28.767 258.215 0.379 -2.137 -1.289 H111 P1A 45 P1A H112 2H11 H 0 0 N N N 3.653 27.523 257.670 -1.351 -2.145 -1.676 H112 P1A 46 P1A H121 1H12 H 0 0 N N N 6.509 27.194 258.813 -0.950 -2.025 0.783 H121 P1A 47 P1A H122 2H12 H 0 0 N N N 5.058 26.694 259.557 -1.787 -0.566 0.186 H122 P1A 48 P1A H181 1H18 H 0 0 N N N 4.353 23.681 257.065 1.682 -1.133 -0.720 H181 P1A 49 P1A H182 2H18 H 0 0 N N N 3.602 24.647 258.443 2.430 -0.285 0.654 H182 P1A 50 P1A H183 3H18 H 0 0 N N N 3.626 25.367 256.910 1.681 -1.882 0.894 H183 P1A 51 P1A H17 H17 H 0 1 N N N 7.278 24.898 259.198 -0.760 0.284 2.472 H17 P1A 52 P1A H14 H14 H 0 1 N N N 8.182 25.658 257.486 -1.020 2.536 -0.443 H14 P1A 53 P1A H151 1H15 H 0 0 N N N 6.499 23.708 255.319 1.110 2.971 0.419 H151 P1A 54 P1A H152 2H15 H 0 0 N N N 8.065 24.148 255.655 2.267 1.601 0.344 H152 P1A 55 P1A H161 1H16 H 0 0 N N N 7.995 22.824 257.694 0.299 2.331 2.531 H161 P1A 56 P1A H162 2H16 H 0 0 N N N 6.402 22.408 257.372 1.891 1.532 2.670 H162 P1A 57 P1A H22 H22 H 0 1 N N N 7.556 21.902 259.448 1.423 0.684 4.511 H22 P1A 58 P1A H20 H20 H 0 1 N N N 4.815 22.341 260.435 2.763 0.044 2.623 H20 P1A 59 P1A H211 1H21 H 0 0 N N N 5.430 24.057 262.057 -0.619 -2.135 3.222 H211 P1A 60 P1A H212 2H21 H 0 0 N N N 6.480 25.364 261.295 0.442 -2.515 1.845 H212 P1A 61 P1A H213 3H21 H 0 0 N N N 4.873 25.247 260.767 0.971 -2.880 3.505 H213 P1A 62 P1A H7 H7 H 0 1 N N N 6.332 25.228 254.019 2.101 2.099 -1.669 H7 P1A 63 P1A HO3 HO3 H 0 1 N N N 4.976 31.405 252.286 -1.791 -0.204 -7.106 HO3 P1A 64 P1A HO2 HO2 H 0 1 N N N 5.488 32.914 255.713 -3.831 -0.401 -5.445 HO2 P1A 65 P1A H1 H1 H 0 1 N N N 7.782 21.141 261.760 1.377 -2.087 5.162 H1 P1A 66 P1A H231 1H23 H 0 0 N N N 9.142 23.945 259.973 -0.839 -1.322 4.920 H231 P1A 67 P1A H232 2H23 H 0 0 N N N 8.696 23.956 261.585 -1.040 0.327 4.284 H232 P1A 68 P1A H241 1H24 H 0 0 N N N 9.566 21.662 262.033 -0.090 1.251 6.380 H241 P1A 69 P1A H242 2H24 H 0 0 N N N 9.581 21.246 260.356 0.111 -0.398 7.015 H242 P1A 70 P1A H25 H25 H 0 1 N N N 11.525 23.434 261.250 -2.334 -0.765 6.842 H25 P1A 71 P1A H261 1H26 H 0 0 N N N 12.846 22.378 259.540 -3.016 0.803 8.637 H261 P1A 72 P1A H262 2H26 H 0 0 N N N 11.497 21.154 259.196 -1.384 0.158 8.937 H262 P1A 73 P1A H263 3H26 H 0 0 N N N 11.175 22.767 258.839 -1.586 1.809 8.301 H263 P1A 74 P1A H271 1H27 H 0 0 N N N 13.027 21.643 261.929 -2.380 2.156 5.958 H271 P1A 75 P1A H272 2H27 H 0 0 N N N 11.508 21.506 263.000 -2.745 0.753 4.925 H272 P1A 76 P1A H273 3H27 H 0 0 N N N 11.680 20.362 261.793 -3.810 1.151 6.294 H273 P1A 77 # 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 P1A C5 C10 SING N N 1 P1A C5 C4 SING N N 2 P1A C5 C6 SING N N 3 P1A C5 H5 SING N N 4 P1A C10 C1 SING N N 5 P1A C10 C9 SING N N 6 P1A C10 C19 SING N N 7 P1A C1 C2 SING N N 8 P1A C1 H11 SING N N 9 P1A C1 H12 SING N N 10 P1A C2 C3 SING N N 11 P1A C2 O2 SING N N 12 P1A C2 H2 SING N N 13 P1A C3 C4 SING N N 14 P1A C3 O3 SING N N 15 P1A C3 H3 SING N N 16 P1A C4 H41 SING N N 17 P1A C4 H42 SING N N 18 P1A C9 C11 SING N N 19 P1A C9 C8 SING N N 20 P1A C9 H9 SING N N 21 P1A C19 H191 SING N N 22 P1A C19 H192 SING N N 23 P1A C19 H193 SING N N 24 P1A C11 C12 SING N N 25 P1A C11 H111 SING N N 26 P1A C11 H112 SING N N 27 P1A C8 C14 SING N N 28 P1A C8 C7 DOUB N N 29 P1A C12 C13 SING N N 30 P1A C12 H121 SING N N 31 P1A C12 H122 SING N N 32 P1A C14 C13 SING N N 33 P1A C14 O14 SING N N 34 P1A C14 C15 SING N N 35 P1A C13 C18 SING N N 36 P1A C13 C17 SING N N 37 P1A C18 H181 SING N N 38 P1A C18 H182 SING N N 39 P1A C18 H183 SING N N 40 P1A C17 C20 SING N N 41 P1A C17 C16 SING N N 42 P1A C17 H17 SING N N 43 P1A O14 H14 SING N N 44 P1A C15 C16 SING N N 45 P1A C15 H151 SING N N 46 P1A C15 H152 SING N N 47 P1A C20 C22 SING N N 48 P1A C20 O20 SING N N 49 P1A C20 C21 SING N N 50 P1A C16 H161 SING N N 51 P1A C16 H162 SING N N 52 P1A C22 O22 SING N N 53 P1A C22 C23 SING N N 54 P1A C22 H22 SING N N 55 P1A O20 H20 SING N N 56 P1A C21 H211 SING N N 57 P1A C21 H212 SING N N 58 P1A C21 H213 SING N N 59 P1A C6 C7 SING N N 60 P1A C6 O6 DOUB N N 61 P1A C7 H7 SING N N 62 P1A O3 HO3 SING N N 63 P1A O2 HO2 SING N N 64 P1A O22 H1 SING N N 65 P1A C23 C24 SING N N 66 P1A C23 H231 SING N N 67 P1A C23 H232 SING N N 68 P1A C24 C25 SING N N 69 P1A C24 H241 SING N N 70 P1A C24 H242 SING N N 71 P1A C25 C26 SING N N 72 P1A C25 C27 SING N N 73 P1A C25 H25 SING N N 74 P1A C26 H261 SING N N 75 P1A C26 H262 SING N N 76 P1A C26 H263 SING N N 77 P1A C27 H271 SING N N 78 P1A C27 H272 SING N N 79 P1A C27 H273 SING N N 80 # 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 P1A SMILES ACDLabs 10.04 "O=C1C=C3C(C2(CC(O)C(O)CC12)C)CCC4(C)C(C(O)(C)C(O)CCC(C)C)CCC34O" P1A SMILES_CANONICAL CACTVS 3.341 "CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C" P1A SMILES CACTVS 3.341 "CC(C)CC[CH](O)[C](C)(O)[CH]1CC[C]2(O)C3=CC(=O)[CH]4C[CH](O)[CH](O)C[C]4(C)[CH]3CC[C]12C" P1A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O" P1A SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CCC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O" P1A InChI InChI 1.03 "InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1" P1A InChIKey InChI 1.03 PJYYBCXMCWDUAZ-JJJZTNILSA-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 P1A "SYSTEMATIC NAME" ACDLabs 10.04 "(2alpha,3alpha,5alpha,22R)-2,3,14,20,22-pentahydroxycholest-7-en-6-one" P1A "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methyl-heptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 P1A "Create component" 2003-09-25 RCSB P1A "Modify descriptor" 2011-06-04 RCSB P1A "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 P1A "PONASTERONE A" ? ? 2 P1A 25-DEOXYECDYSTERONE ? ? 3 P1A 25-DEOXY-20-HYDROXYECDYSONE, ? ? #