data_BNC # _chem_comp.id BNC _chem_comp.name "5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H40 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2001-12-12 _chem_comp.pdbx_modified_date 2018-05-11 _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 364.562 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNC _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 BNC C1 C1 C 0 1 N N N 23.804 73.982 10.455 -1.377 5.715 3.666 C1 BNC 1 BNC C2 C2 C 0 1 N N N 24.389 74.900 9.399 -2.035 4.952 4.807 C2 BNC 2 BNC C3 C3 C 0 1 N N R 25.765 75.362 9.690 -0.986 4.293 5.691 C3 BNC 3 BNC O3 O3 O 0 1 N N N 26.344 76.330 8.644 -1.628 3.544 6.718 O3 BNC 4 BNC C4 C4 C 0 1 N N N 25.848 76.029 11.111 -0.081 3.376 4.875 C4 BNC 5 BNC C5 C5 C 0 1 N N S 25.251 75.016 12.192 0.585 4.107 3.689 C5 BNC 6 BNC C6 C6 C 0 1 N N N 25.358 75.639 13.523 1.504 3.157 2.895 C6 BNC 7 BNC C7 C7 C 0 1 N N R 24.462 76.828 13.873 0.769 2.172 1.983 C7 BNC 8 BNC O7 O7 O 0 1 N N N 24.799 77.928 13.242 0.188 1.154 2.793 O7 BNC 9 BNC C8 C8 C 0 1 N N R 22.862 76.646 13.499 -0.281 2.864 1.092 C8 BNC 10 BNC C9 C9 C 0 1 N N S 22.941 75.851 12.006 -1.243 3.778 1.923 C9 BNC 11 BNC C10 C10 C 0 1 N N S 23.810 74.549 11.878 -0.446 4.844 2.771 C10 BNC 12 BNC C11 C11 C 0 1 N N N 21.483 75.630 11.684 -2.371 4.395 1.042 C11 BNC 13 BNC C12 C12 C 0 1 N N S 20.312 76.766 11.740 -3.107 3.387 0.134 C12 BNC 14 BNC O12 O12 O 0 1 N N N 20.664 77.568 10.905 -3.981 2.588 0.929 O12 BNC 15 BNC C13 C13 C 0 1 N N R 20.373 77.501 13.040 -2.116 2.530 -0.681 C13 BNC 16 BNC C14 C14 C 0 1 N N S 21.819 77.769 13.439 -1.121 1.855 0.291 C14 BNC 17 BNC C15 C15 C 0 1 N N N 21.801 78.515 14.733 -0.393 0.837 -0.586 C15 BNC 18 BNC C16 C16 C 0 1 N N N 20.340 79.244 14.698 -1.465 0.363 -1.584 C16 BNC 19 BNC C17 C17 C 0 1 N N R 19.702 78.729 13.277 -2.703 1.257 -1.346 C17 BNC 20 BNC C18 C18 C 0 1 N N N 19.839 76.363 14.264 -1.428 3.437 -1.738 C18 BNC 21 BNC C19 C19 C 0 1 N N N 23.326 73.492 12.968 0.310 5.841 1.853 C19 BNC 22 BNC C20 C20 C 0 1 N N R 18.121 78.879 13.386 -3.531 1.471 -2.605 C20 BNC 23 BNC C21 C21 C 0 1 N N N 17.260 78.337 12.267 -4.704 2.411 -2.309 C21 BNC 24 BNC C22 C22 C 0 1 N N N 17.802 80.399 13.632 -4.002 0.115 -3.167 C22 BNC 25 BNC C23 C23 C 0 1 N N N 16.416 80.753 13.770 -4.785 0.226 -4.467 C23 BNC 26 BNC H1C1 1H1C H 0 0 N N N 22.749 73.829 10.185 -2.146 6.215 3.068 H1C1 BNC 27 BNC H1C2 2H1C H 0 0 N N N 24.399 73.057 10.461 -0.785 6.528 4.110 H1C2 BNC 28 BNC H2C1 1H2C H 0 0 N N N 23.752 75.796 9.368 -2.642 5.637 5.412 H2C1 BNC 29 BNC H2C2 2H2C H 0 0 N N N 24.411 74.350 8.447 -2.739 4.205 4.421 H2C2 BNC 30 BNC H3 H3 H 0 1 N N N 26.380 74.451 9.656 -0.380 5.062 6.184 H3 BNC 31 BNC HA HA H 0 1 N N N 26.463 77.187 9.037 -2.540 3.868 6.769 HA BNC 32 BNC H4C1 1H4C H 0 0 N N N 25.270 76.965 11.118 -0.672 2.518 4.542 H4C1 BNC 33 BNC H4C2 2H4C H 0 0 N N N 26.897 76.254 11.354 0.689 2.955 5.534 H4C2 BNC 34 BNC H5 H5 H 0 1 N N N 25.845 74.091 12.163 1.239 4.869 4.138 H5 BNC 35 BNC H6C1 1H6C H 0 0 N N N 26.374 76.061 13.537 2.184 3.759 2.280 H6C1 BNC 36 BNC H6C2 2H6C H 0 0 N N N 25.121 74.850 14.252 2.138 2.602 3.599 H6C2 BNC 37 BNC H7 H7 H 0 1 N N N 24.608 76.885 14.962 1.518 1.679 1.351 H7 BNC 38 BNC HB HB H 0 1 N N N 24.880 78.639 13.866 -0.768 1.182 2.629 HB BNC 39 BNC H8 H8 H 0 1 N N N 22.432 76.167 14.391 0.276 3.485 0.384 H8 BNC 40 BNC H9 H9 H 0 1 N N N 23.502 76.469 11.289 -1.758 3.119 2.633 H9 BNC 41 BNC H11 H11 H 0 1 N N N 21.448 75.190 10.660 -3.119 4.857 1.696 H11 BNC 42 BNC H111 1H11 H 0 0 N N N 21.140 74.790 12.331 -1.960 5.193 0.416 H111 BNC 43 BNC H112 12H1 H 0 0 N N N 19.299 76.323 11.600 -3.760 3.943 -0.548 H112 BNC 44 BNC H14 H14 H 0 1 N N N 22.199 78.322 12.568 -1.695 1.263 1.020 H14 BNC 45 BNC H151 1H15 H 0 0 N N N 22.638 79.220 14.842 0.003 -0.002 -0.006 H151 BNC 46 BNC H152 2H15 H 0 0 N N N 21.903 77.841 15.596 0.448 1.294 -1.118 H152 BNC 47 BNC H161 1H16 H 0 0 N N N 20.404 80.340 14.768 -1.084 0.448 -2.608 H161 BNC 48 BNC H162 2H16 H 0 0 N N N 19.717 78.946 15.554 -1.717 -0.690 -1.417 H162 BNC 49 BNC H17 H17 H 0 1 N N N 19.862 79.286 12.342 -3.345 0.735 -0.624 H17 BNC 50 BNC H181 1H18 H 0 0 N N N 18.872 76.691 14.672 -1.852 4.445 -1.714 H181 BNC 51 BNC H182 2H18 H 0 0 N N N 20.583 76.319 15.073 -0.354 3.510 -1.542 H182 BNC 52 BNC H183 3H18 H 0 0 N N N 19.727 75.365 13.814 -1.567 3.028 -2.744 H183 BNC 53 BNC H191 1H19 H 0 0 N N N 22.359 73.811 13.384 0.130 6.872 2.174 H191 BNC 54 BNC H192 2H19 H 0 0 N N N 24.070 73.431 13.776 1.387 5.653 1.886 H192 BNC 55 BNC H193 3H19 H 0 0 N N N 23.214 72.504 12.497 -0.025 5.740 0.817 H193 BNC 56 BNC H20 H20 H 0 1 N N N 17.838 78.221 14.221 -2.893 1.955 -3.359 H20 BNC 57 BNC H211 1H21 H 0 0 N N N 17.659 77.367 11.935 -5.412 1.951 -1.611 H211 BNC 58 BNC H212 2H21 H 0 0 N N N 17.266 79.044 11.424 -5.247 2.678 -3.220 H212 BNC 59 BNC H213 3H21 H 0 0 N N N 16.229 78.205 12.628 -4.346 3.344 -1.860 H213 BNC 60 BNC H221 1H22 H 0 0 N N N 18.150 80.922 12.729 -4.616 -0.406 -2.422 H221 BNC 61 BNC H222 2H22 H 0 0 N N N 18.305 80.689 14.566 -3.125 -0.518 -3.350 H222 BNC 62 BNC H231 1H23 H 0 0 N N N 15.791 79.973 13.311 -4.994 -0.773 -4.864 H231 BNC 63 BNC H232 2H23 H 0 0 N N N 16.231 81.714 13.267 -4.217 0.778 -5.223 H232 BNC 64 BNC H233 3H23 H 0 0 N N N 16.165 80.843 14.837 -5.745 0.728 -4.317 H233 BNC 65 BNC HO1 HO1 H 0 1 N N N 20.756 78.424 11.307 -4.880 2.770 0.616 HO1 BNC 66 # 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 BNC C1 C2 SING N N 1 BNC C1 C10 SING N N 2 BNC C1 H1C1 SING N N 3 BNC C1 H1C2 SING N N 4 BNC C2 C3 SING N N 5 BNC C2 H2C1 SING N N 6 BNC C2 H2C2 SING N N 7 BNC C3 O3 SING N N 8 BNC C3 C4 SING N N 9 BNC C3 H3 SING N N 10 BNC O3 HA SING N N 11 BNC C4 C5 SING N N 12 BNC C4 H4C1 SING N N 13 BNC C4 H4C2 SING N N 14 BNC C5 C6 SING N N 15 BNC C5 C10 SING N N 16 BNC C5 H5 SING N N 17 BNC C6 C7 SING N N 18 BNC C6 H6C1 SING N N 19 BNC C6 H6C2 SING N N 20 BNC C7 O7 SING N N 21 BNC C7 C8 SING N N 22 BNC C7 H7 SING N N 23 BNC O7 HB SING N N 24 BNC C8 C9 SING N N 25 BNC C8 C14 SING N N 26 BNC C8 H8 SING N N 27 BNC C9 C10 SING N N 28 BNC C9 C11 SING N N 29 BNC C9 H9 SING N N 30 BNC C10 C19 SING N N 31 BNC C11 C12 SING N N 32 BNC C11 H11 SING N N 33 BNC C11 H111 SING N N 34 BNC C12 O12 SING N N 35 BNC C12 C13 SING N N 36 BNC C12 H112 SING N N 37 BNC C13 C14 SING N N 38 BNC C13 C17 SING N N 39 BNC C13 C18 SING N N 40 BNC C14 C15 SING N N 41 BNC C14 H14 SING N N 42 BNC C15 C16 SING N N 43 BNC C15 H151 SING N N 44 BNC C15 H152 SING N N 45 BNC C16 C17 SING N N 46 BNC C16 H161 SING N N 47 BNC C16 H162 SING N N 48 BNC C17 C20 SING N N 49 BNC C17 H17 SING N N 50 BNC C18 H181 SING N N 51 BNC C18 H182 SING N N 52 BNC C18 H183 SING N N 53 BNC C19 H191 SING N N 54 BNC C19 H192 SING N N 55 BNC C19 H193 SING N N 56 BNC C20 C21 SING N N 57 BNC C20 C22 SING N N 58 BNC C20 H20 SING N N 59 BNC C21 H211 SING N N 60 BNC C21 H212 SING N N 61 BNC C21 H213 SING N N 62 BNC C22 C23 SING N N 63 BNC C22 H221 SING N N 64 BNC C22 H222 SING N N 65 BNC C23 H231 SING N N 66 BNC C23 H232 SING N N 67 BNC C23 H233 SING N N 68 BNC HO1 O12 SING N N 69 # 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 BNC SMILES ACDLabs 10.04 "OC1CCC2(C)C4C(C(O)CC2C1)C3CCC(C(C)CC)C3(C)C(O)C4" BNC SMILES_CANONICAL CACTVS 3.341 "CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C" BNC SMILES CACTVS 3.341 "CC[CH](C)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C" BNC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C" BNC SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C" BNC InChI InChI 1.03 "InChI=1S/C23H40O3/c1-5-13(2)16-6-7-17-21-18(12-20(26)23(16,17)4)22(3)9-8-15(24)10-14(22)11-19(21)25/h13-21,24-26H,5-12H2,1-4H3/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-/m1/s1" BNC InChIKey InChI 1.03 HOGZQSSVBGJUMW-ZTSBSJDLSA-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 BNC "SYSTEMATIC NAME" ACDLabs 10.04 "(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-methylpropyl]hexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (non-preferred name)" BNC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNC "Create component" 2001-12-12 EBI BNC "Modify descriptor" 2011-06-04 RCSB BNC "Initial release" 2018-05-16 RCSB #