data_BUF
# 
_chem_comp.id                                    BUF 
_chem_comp.name                                  bufalin 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H34 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-09-24 
_chem_comp.pdbx_modified_date                    2015-01-23 
_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                        386.524 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     BUF 
_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        4RES 
_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 
BUF C18 C18 C 0 1 N N N 8.686 21.036 -0.897 1.679  -1.137 -1.334 C18 BUF 1  
BUF C13 C13 C 0 1 N N R 7.168 20.933 -1.039 1.041  -0.883 0.033  C13 BUF 2  
BUF C12 C12 C 0 1 N N N 6.667 19.515 -1.201 0.022  -1.967 0.390  C12 BUF 3  
BUF C11 C11 C 0 1 N N N 6.853 18.966 -2.588 -1.238 -1.826 -0.459 C11 BUF 4  
BUF C9  C9  C 0 1 N N S 6.302 19.846 -3.715 -1.887 -0.472 -0.152 C9  BUF 5  
BUF C10 C10 C 0 1 N N S 6.443 19.181 -5.124 -3.193 -0.335 -0.937 C10 BUF 6  
BUF C19 C19 C 0 1 N N N 7.909 18.829 -5.373 -2.901 -0.455 -2.434 C19 BUF 7  
BUF C1  C1  C 0 1 N N N 5.665 17.835 -5.125 -4.161 -1.442 -0.517 C1  BUF 8  
BUF C2  C2  C 0 1 N N N 4.152 17.966 -5.068 -4.463 -1.317 0.978  C2  BUF 9  
BUF C3  C3  C 0 1 N N S 3.712 18.746 -6.285 -5.094 0.048  1.259  C3  BUF 10 
BUF O3  O3  O 0 1 N N N 4.146 18.010 -7.406 -6.308 0.174  0.515  O3  BUF 11 
BUF C4  C4  C 0 1 N N N 4.375 20.143 -6.287 -4.122 1.153  0.842  C4  BUF 12 
BUF C5  C5  C 0 1 N N R 5.922 20.107 -6.252 -3.823 1.029  -0.650 C5  BUF 13 
BUF C6  C6  C 0 1 N N N 6.542 21.506 -6.137 -2.854 2.134  -1.072 C6  BUF 14 
BUF C7  C7  C 0 1 N N N 6.476 22.154 -4.759 -1.549 1.997  -0.284 C7  BUF 15 
BUF C8  C8  C 0 1 N N R 6.958 21.236 -3.627 -0.919 0.634  -0.571 C8  BUF 16 
BUF C14 C14 C 0 1 N N S 6.719 21.872 -2.208 0.425  0.524  0.121  C14 BUF 17 
BUF O14 O14 O 0 1 N N N 7.469 23.056 -2.167 1.322  1.486  -0.439 O14 BUF 18 
BUF C15 C15 C 0 1 N N N 5.268 22.190 -1.862 0.329  0.751  1.641  C15 BUF 19 
BUF C16 C16 C 0 1 N N N 5.129 22.033 -0.339 1.654  0.161  2.178  C16 BUF 20 
BUF C17 C17 C 0 1 N N R 6.442 21.437 0.220  2.098  -0.874 1.170  C17 BUF 21 
BUF C20 C20 C 0 1 N N N 7.254 22.318 1.159  3.443  -0.471 0.623  C20 BUF 22 
BUF C22 C22 C 0 1 N N N 7.516 23.710 0.890  4.306  -1.444 0.090  C22 BUF 23 
BUF C23 C23 C 0 1 N N N 8.236 24.460 1.741  5.518  -1.056 -0.400 C23 BUF 24 
BUF C24 C24 C 0 1 N N N 8.772 23.895 2.969  5.868  0.306  -0.356 C24 BUF 25 
BUF O24 O24 O 0 1 N N N 9.432 24.438 3.832  6.948  0.672  -0.790 O24 BUF 26 
BUF O21 O21 O 0 1 N N N 8.505 22.567 3.205  5.013  1.203  0.162  O21 BUF 27 
BUF C21 C21 C 0 1 N N N 7.781 21.848 2.328  3.819  0.825  0.638  C21 BUF 28 
BUF H1  H1  H 0 1 N N N 9.023 20.382 -0.079 2.159  -2.115 -1.335 H1  BUF 29 
BUF H2  H2  H 0 1 N N N 9.164 20.723 -1.837 0.909  -1.110 -2.105 H2  BUF 30 
BUF H3  H3  H 0 1 N N N 8.963 22.077 -0.673 2.423  -0.366 -1.537 H3  BUF 31 
BUF H4  H4  H 0 1 N N N 5.594 19.496 -0.960 0.464  -2.948 0.215  H4  BUF 32 
BUF H5  H5  H 0 1 N N N 7.213 18.871 -0.496 -0.244 -1.877 1.444  H5  BUF 33 
BUF H6  H6  H 0 1 N N N 6.347 17.991 -2.639 -0.975 -1.874 -1.516 H6  BUF 34 
BUF H7  H7  H 0 1 N N N 7.931 18.829 -2.759 -1.934 -2.631 -0.219 H7  BUF 35 
BUF H8  H8  H 0 1 N N N 5.226 19.981 -3.530 -2.082 -0.403 0.919  H8  BUF 36 
BUF H9  H9  H 0 1 N N N 8.271 18.172 -4.568 -2.453 -1.427 -2.640 H9  BUF 37 
BUF H10 H10 H 0 1 N N N 8.003 18.311 -6.339 -3.830 -0.357 -2.995 H10 BUF 38 
BUF H11 H11 H 0 1 N N N 8.509 19.751 -5.391 -2.211 0.334  -2.734 H11 BUF 39 
BUF H12 H12 H 0 1 N N N 5.926 17.291 -6.045 -5.088 -1.348 -1.084 H12 BUF 40 
BUF H13 H13 H 0 1 N N N 5.990 17.253 -4.250 -3.710 -2.414 -0.717 H13 BUF 41 
BUF H14 H14 H 0 1 N N N 3.857 18.501 -4.153 -5.154 -2.106 1.276  H14 BUF 42 
BUF H15 H15 H 0 1 N N N 3.689 16.968 -5.075 -3.536 -1.413 1.544  H15 BUF 43 
BUF H16 H16 H 0 1 N N N 2.618 18.861 -6.280 -5.310 0.136  2.324  H16 BUF 44 
BUF H17 H17 H 0 1 N N N 3.736 17.153 -7.401 -6.971 -0.497 0.728  H17 BUF 45 
BUF H18 H18 H 0 1 N N N 4.062 20.673 -7.199 -4.571 2.126  1.043  H18 BUF 46 
BUF H19 H19 H 0 1 N N N 4.022 20.694 -5.403 -3.196 1.056  1.408  H19 BUF 47 
BUF H20 H20 H 0 1 N N N 6.259 19.677 -7.207 -4.750 1.124  -1.215 H20 BUF 48 
BUF H21 H21 H 0 1 N N N 7.602 21.429 -6.423 -2.645 2.047  -2.138 H21 BUF 49 
BUF H22 H22 H 0 1 N N N 6.018 22.166 -6.845 -3.301 3.107  -0.867 H22 BUF 50 
BUF H23 H23 H 0 1 N N N 7.106 23.056 -4.768 -0.858 2.785  -0.586 H23 BUF 51 
BUF H24 H24 H 0 1 N N N 5.432 22.437 -4.557 -1.757 2.086  0.782  H24 BUF 52 
BUF H25 H25 H 0 1 N N N 8.043 21.101 -3.745 -0.733 0.545  -1.642 H25 BUF 53 
BUF H26 H26 H 0 1 N N N 7.353 23.476 -1.323 1.019  2.401  -0.357 H26 BUF 54 
BUF H27 H27 H 0 1 N N N 5.025 23.221 -2.160 0.264  1.815  1.868  H27 BUF 55 
BUF H28 H28 H 0 1 N N N 4.594 21.490 -2.378 -0.525 0.215  2.056  H28 BUF 56 
BUF H29 H29 H 0 1 N N N 4.944 23.016 0.119  2.392  0.953  2.304  H29 BUF 57 
BUF H30 H30 H 0 1 N N N 4.290 21.359 -0.111 1.481  -0.343 3.128  H30 BUF 58 
BUF H31 H31 H 0 1 N N N 6.157 20.543 0.794  2.161  -1.859 1.631  H31 BUF 59 
BUF H32 H32 H 0 1 N N N 7.126 24.158 -0.012 4.013  -2.484 0.069  H32 BUF 60 
BUF H33 H33 H 0 1 N N N 8.420 25.499 1.509  6.200  -1.784 -0.814 H33 BUF 61 
BUF H34 H34 H 0 1 N N N 7.601 20.811 2.569  3.149  1.568  1.045  H34 BUF 62 
# 
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 
BUF O3  C3  SING N N 1  
BUF C4  C3  SING N N 2  
BUF C4  C5  SING N N 3  
BUF C3  C2  SING N N 4  
BUF C5  C6  SING N N 5  
BUF C5  C10 SING N N 6  
BUF C6  C7  SING N N 7  
BUF C19 C10 SING N N 8  
BUF C1  C10 SING N N 9  
BUF C1  C2  SING N N 10 
BUF C10 C9  SING N N 11 
BUF C7  C8  SING N N 12 
BUF C9  C8  SING N N 13 
BUF C9  C11 SING N N 14 
BUF C8  C14 SING N N 15 
BUF C11 C12 SING N N 16 
BUF C14 O14 SING N N 17 
BUF C14 C15 SING N N 18 
BUF C14 C13 SING N N 19 
BUF C15 C16 SING N N 20 
BUF C12 C13 SING N N 21 
BUF C13 C18 SING N N 22 
BUF C13 C17 SING N N 23 
BUF C16 C17 SING N N 24 
BUF C17 C20 SING N N 25 
BUF C22 C20 SING N N 26 
BUF C22 C23 DOUB N N 27 
BUF C20 C21 DOUB N N 28 
BUF C23 C24 SING N N 29 
BUF C21 O21 SING N N 30 
BUF C24 O21 SING N N 31 
BUF C24 O24 DOUB N N 32 
BUF C18 H1  SING N N 33 
BUF C18 H2  SING N N 34 
BUF C18 H3  SING N N 35 
BUF C12 H4  SING N N 36 
BUF C12 H5  SING N N 37 
BUF C11 H6  SING N N 38 
BUF C11 H7  SING N N 39 
BUF C9  H8  SING N N 40 
BUF C19 H9  SING N N 41 
BUF C19 H10 SING N N 42 
BUF C19 H11 SING N N 43 
BUF C1  H12 SING N N 44 
BUF C1  H13 SING N N 45 
BUF C2  H14 SING N N 46 
BUF C2  H15 SING N N 47 
BUF C3  H16 SING N N 48 
BUF O3  H17 SING N N 49 
BUF C4  H18 SING N N 50 
BUF C4  H19 SING N N 51 
BUF C5  H20 SING N N 52 
BUF C6  H21 SING N N 53 
BUF C6  H22 SING N N 54 
BUF C7  H23 SING N N 55 
BUF C7  H24 SING N N 56 
BUF C8  H25 SING N N 57 
BUF O14 H26 SING N N 58 
BUF C15 H27 SING N N 59 
BUF C15 H28 SING N N 60 
BUF C16 H29 SING N N 61 
BUF C16 H30 SING N N 62 
BUF C17 H31 SING N N 63 
BUF C22 H32 SING N N 64 
BUF C23 H33 SING N N 65 
BUF C21 H34 SING N N 66 
# 
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 
BUF SMILES           ACDLabs              12.01 "O=C1OC=C(C=C1)C4C3(C)CCC2C5(C)CCC(O)CC5CCC2C3(O)CC4"                                                                                                                                       
BUF InChI            InChI                1.03  "InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1" 
BUF InChIKey         InChI                1.03  QEEBRPGZBVVINN-BMPKRDENSA-N                                                                                                                                                                 
BUF SMILES_CANONICAL CACTVS               3.385 "C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=COC(=O)C=C5"                                                                                                          
BUF SMILES           CACTVS               3.385 "C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=COC(=O)C=C5"                                                                                                                    
BUF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O"                                                                                                       
BUF SMILES           "OpenEye OEToolkits" 1.7.6 "CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=COC(=O)C=C5)O)C)O"                                                                                                                                         
# 
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 
BUF "SYSTEMATIC NAME" ACDLabs              12.01 "(3beta,5beta,10alpha,17alpha)-3,14-dihydroxybufa-20,22-dienolide"                                                                                             
BUF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-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 
BUF "Create component" 2014-09-24 RCSB 
BUF "Initial release"  2015-01-28 RCSB 
# 
