data_CBO
# 
_chem_comp.id                                    CBO 
_chem_comp.name                                  CARBENOXOLONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H50 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        570.757 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CBO 
_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        1HDC 
_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 
CBO C1   C1   C 0 1 N N N -13.795 -3.905 15.421 1.076  -0.586 1.870  C1   CBO 1  
CBO C2   C2   C 0 1 N N N -14.760 -4.149 14.255 0.858  -0.860 3.356  C2   CBO 2  
CBO C3   C3   C 0 1 N N S -15.405 -2.898 13.665 -0.039 0.211  3.961  C3   CBO 3  
CBO C4   C4   C 0 1 N N N -14.480 -1.619 13.470 -1.377 0.322  3.230  C4   CBO 4  
CBO C5   C5   C 0 1 N N R -13.746 -1.341 14.843 -1.213 0.364  1.729  C5   CBO 5  
CBO C6   C6   C 0 1 N N N -12.794 -0.082 14.938 -2.546 0.340  0.983  C6   CBO 6  
CBO C7   C7   C 0 1 N N N -12.840 0.480  16.339 -2.293 0.826  -0.452 C7   CBO 7  
CBO C8   C8   C 0 1 N N R -12.477 -0.665 17.491 -1.283 -0.066 -1.154 C8   CBO 8  
CBO C9   C9   C 0 1 N N R -13.120 -2.099 17.123 -0.026 -0.293 -0.330 C9   CBO 9  
CBO C10  C10  C 0 1 N N S -13.109 -2.562 15.583 -0.269 -0.672 1.128  C10  CBO 10 
CBO C11  C11  C 0 1 N N N -12.736 -3.121 18.145 0.841  -1.296 -1.054 C11  CBO 11 
CBO C12  C12  C 0 1 N N N -12.770 -2.699 19.528 0.912  -1.183 -2.517 C12  CBO 12 
CBO C13  C13  C 0 1 N N N -12.733 -1.374 19.902 0.122  -0.342 -3.196 C13  CBO 13 
CBO C14  C14  C 0 1 N N R -13.130 -0.296 18.958 -0.903 0.518  -2.525 C14  CBO 14 
CBO C15  C15  C 0 1 N N N -12.551 1.167  19.478 -2.151 0.735  -3.366 C15  CBO 15 
CBO C16  C16  C 0 1 N N N -11.105 1.046  19.980 -1.848 0.899  -4.852 C16  CBO 16 
CBO C17  C17  C 0 1 N N S -10.897 -0.071 21.110 -1.051 -0.287 -5.380 C17  CBO 17 
CBO C18  C18  C 0 1 N N S -12.213 -0.959 21.311 0.314  -0.313 -4.700 C18  CBO 18 
CBO C19  C19  C 0 1 N N N -11.739 -3.005 15.061 -0.795 -2.095 1.269  C19  CBO 19 
CBO C20  C20  C 0 1 N N N -13.410 -0.316 22.153 1.132  0.915  -5.085 C20  CBO 20 
CBO C21  C21  C 0 1 N N S -12.996 0.564  23.386 1.297  1.028  -6.599 C21  CBO 21 
CBO C22  C22  C 0 1 N N N -11.659 1.373  23.085 -0.071 1.043  -7.277 C22  CBO 22 
CBO C23  C23  C 0 1 N N N -10.538 0.591  22.472 -0.884 -0.186 -6.896 C23  CBO 23 
CBO C24  C24  C 0 1 N N N -13.426 -1.685 12.252 -2.318 -0.789 3.694  C24  CBO 24 
CBO C25  C25  C 0 1 N N N -15.421 -0.425 13.158 -2.006 1.664  3.683  C25  CBO 25 
CBO C26  C26  C 0 1 N N N -10.816 -0.816 17.459 -1.958 -1.416 -1.447 C26  CBO 26 
CBO C27  C27  C 0 1 N N N -14.717 -0.239 19.002 -0.270 1.895  -2.284 C27  CBO 27 
CBO C28  C28  C 0 1 N N N -9.700  -0.974 20.705 -1.792 -1.594 -5.073 C28  CBO 28 
CBO C29  C29  C 0 1 N N N -17.119 -3.626 11.798 0.568  0.316  6.305  C29  CBO 29 
CBO C30  C30  C 0 1 N N N -17.179 -5.060 12.263 0.311  -0.008 7.754  C30  CBO 30 
CBO C31  C31  C 0 1 N N N -17.493 -6.139 11.152 1.429  0.582  8.615  C31  CBO 31 
CBO C32  C32  C 0 1 N N N -16.648 -7.382 11.290 1.172  0.256  10.064 C32  CBO 32 
CBO C33  C33  C 0 1 N N N -12.843 -0.338 24.624 2.131  -0.110 -7.121 C33  CBO 33 
CBO C34  C34  C 0 1 N N N -14.172 1.536  23.724 2.017  2.348  -6.916 C34  CBO 34 
CBO O3   O3   O 0 1 N N N -16.184 -2.971 12.487 -0.287 -0.103 5.360  O3   CBO 35 
CBO O11  O11  O 0 1 N N N -12.338 -4.290 17.846 1.480  -2.157 -0.481 O11  CBO 36 
CBO O29  O29  O 0 1 N N N -17.901 -3.087 11.067 1.545  0.955  5.993  O29  CBO 37 
CBO O32  O32  O 0 1 N N N -16.498 -8.060 10.197 0.195  -0.382 10.375 O32  CBO 38 
CBO O33  O33  O 0 1 N N N -16.125 -7.738 12.405 2.029  0.676  11.008 O33  CBO 39 
CBO O34  O34  O 0 1 N N N -11.775 -1.030 24.749 2.561  -0.943 -6.359 O34  CBO 40 
CBO O35  O35  O 0 1 N N N -13.740 -0.345 25.634 2.398  -0.200 -8.433 O35  CBO 41 
CBO H11  1H1  H 0 1 N N N -14.327 -4.142 16.371 1.490  0.412  1.737  H11  CBO 42 
CBO H12A 2H1  H 0 0 N N N -13.011 -4.697 15.397 1.761  -1.324 1.460  H12A CBO 43 
CBO H21  1H2  H 0 1 N N N -14.249 -4.730 13.452 1.835  -0.825 3.862  H21  CBO 44 
CBO H22  2H2  H 0 1 N N N -15.547 -4.878 14.556 0.441  -1.848 3.520  H22  CBO 45 
CBO H3   H3   H 0 1 N N N -16.096 -2.795 14.533 0.472  1.178  3.910  H3   CBO 46 
CBO H5   H5   H 0 1 N N N -14.667 -1.069 15.408 -0.756 1.358  1.492  H5   CBO 47 
CBO H61  1H6  H 0 1 N N N -11.753 -0.314 14.611 -2.981 -0.650 0.969  H61  CBO 48 
CBO H62  2H6  H 0 1 N N N -13.034 0.687  14.167 -3.252 1.030  1.452  H62  CBO 49 
CBO H71  1H7  H 0 1 N N N -12.179 1.372  16.436 -3.242 0.808  -0.996 H71  CBO 50 
CBO H72  2H7  H 0 1 N N N -13.823 0.962  16.547 -1.944 1.857  -0.396 H72  CBO 51 
CBO H9   H9   H 0 1 N N N -14.223 -1.960 17.200 0.550  0.657  -0.292 H9   CBO 52 
CBO H12  H12  H 0 1 N N N -12.827 -3.433 20.348 1.619  -1.794 -3.063 H12  CBO 53 
CBO H151 1H15 H 0 0 N N N -12.646 1.949  18.689 -2.627 1.677  -3.024 H151 CBO 54 
CBO H152 2H15 H 0 0 N N N -13.216 1.620  20.249 -2.900 -0.036 -3.232 H152 CBO 55 
CBO H161 1H16 H 0 0 N N N -10.408 0.873  19.126 -1.293 1.823  -5.016 H161 CBO 56 
CBO H162 2H16 H 0 0 N N N -10.729 2.034  20.333 -2.794 0.966  -5.402 H162 CBO 57 
CBO H18  H18  H 0 1 N N N -11.888 -1.821 21.939 0.849  -1.222 -5.002 H18  CBO 58 
CBO H191 1H19 H 0 0 N N N -11.234 -2.017 15.180 -0.751 -2.396 2.315  H191 CBO 59 
CBO H192 2H19 H 0 0 N N N -11.263 -3.884 15.554 -1.828 -2.136 0.922  H192 CBO 60 
CBO H193 3H19 H 0 0 N N N -11.705 -3.478 14.051 -0.184 -2.769 0.670  H193 CBO 61 
CBO H201 1H20 H 0 0 N N N -14.073 0.271  21.476 0.636  1.820  -4.728 H201 CBO 62 
CBO H202 2H20 H 0 0 N N N -14.113 -1.116 22.480 2.120  0.856  -4.620 H202 CBO 63 
CBO H221 1H22 H 0 0 N N N -11.889 2.261  22.451 -0.611 1.946  -6.982 H221 CBO 64 
CBO H222 2H22 H 0 0 N N N -11.304 1.875  24.015 0.067  1.064  -8.362 H222 CBO 65 
CBO H231 1H23 H 0 0 N N N -10.155 -0.172 23.189 -1.877 -0.116 -7.353 H231 CBO 66 
CBO H232 2H23 H 0 0 N N N -9.627  1.226  22.370 -0.403 -1.091 -7.268 H232 CBO 67 
CBO H241 1H24 H 0 0 N N N -12.777 -0.788 12.115 -2.513 -0.679 4.760  H241 CBO 68 
CBO H242 2H24 H 0 0 N N N -12.793 -2.597 12.349 -3.257 -0.724 3.144  H242 CBO 69 
CBO H243 3H24 H 0 0 N N N -13.961 -1.912 11.300 -1.854 -1.758 3.508  H243 CBO 70 
CBO H251 1H25 H 0 0 N N N -14.772 0.471  13.021 -2.106 1.670  4.768  H251 CBO 71 
CBO H252 2H25 H 0 0 N N N -16.096 -0.613 12.291 -1.366 2.489  3.372  H252 CBO 72 
CBO H253 3H25 H 0 0 N N N -16.214 -0.279 13.927 -2.990 1.776  3.227  H253 CBO 73 
CBO H261 1H26 H 0 0 N N N -10.572 -1.583 18.230 -2.744 -1.277 -2.189 H261 CBO 74 
CBO H262 2H26 H 0 0 N N N -10.406 -1.050 16.448 -1.216 -2.117 -1.831 H262 CBO 75 
CBO H263 3H26 H 0 0 N N N -10.275 0.148  17.599 -2.391 -1.812 -0.528 H263 CBO 76 
CBO H271 1H27 H 0 0 N N N -15.158 0.010  19.994 -0.012 2.348  -3.241 H271 CBO 77 
CBO H272 2H27 H 0 0 N N N -15.096 0.466  18.226 -0.979 2.534  -1.758 H272 CBO 78 
CBO H273 3H27 H 0 0 N N N -15.144 -1.196 18.622 0.630  1.780  -1.682 H273 CBO 79 
CBO H281 1H28 H 0 0 N N N -9.555  -1.751 21.491 -2.767 -1.581 -5.560 H281 CBO 80 
CBO H282 2H28 H 0 0 N N N -9.823  -1.414 19.688 -1.211 -2.437 -5.446 H282 CBO 81 
CBO H283 3H28 H 0 0 N N N -8.771  -0.388 20.508 -1.925 -1.691 -3.996 H283 CBO 82 
CBO H301 1H30 H 0 0 N N N -16.233 -5.325 12.790 -0.644 0.416  8.057  H301 CBO 83 
CBO H302 2H30 H 0 0 N N N -17.910 -5.155 13.099 0.286  -1.090 7.884  H302 CBO 84 
CBO H311 1H31 H 0 0 N N N -18.578 -6.393 11.137 2.386  0.156  8.311  H311 CBO 85 
CBO H312 2H31 H 0 0 N N N -17.396 -5.701 10.131 1.455  1.663  8.485  H312 CBO 86 
CBO H341 1H34 H 0 0 N N N -13.878 2.160  24.599 2.142  2.443  -7.994 H341 CBO 87 
CBO H342 2H34 H 0 0 N N N -14.483 2.149  22.847 1.424  3.184  -6.544 H342 CBO 88 
CBO H343 3H34 H 0 0 N N N -15.135 0.999  23.886 2.995  2.353  -6.434 H343 CBO 89 
CBO H33  H33  H 0 1 N N N -15.593 -8.520 12.491 1.864  0.467  11.938 H33  CBO 90 
CBO H35  H35  H 0 1 N N N -13.645 -0.901 26.398 2.934  -0.932 -8.769 H35  CBO 91 
# 
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 
CBO C1  C2   SING N N 1  
CBO C1  C10  SING N N 2  
CBO C1  H11  SING N N 3  
CBO C1  H12A SING N N 4  
CBO C2  C3   SING N N 5  
CBO C2  H21  SING N N 6  
CBO C2  H22  SING N N 7  
CBO C3  C4   SING N N 8  
CBO C3  O3   SING N N 9  
CBO C3  H3   SING N N 10 
CBO C4  C5   SING N N 11 
CBO C4  C24  SING N N 12 
CBO C4  C25  SING N N 13 
CBO C5  C6   SING N N 14 
CBO C5  C10  SING N N 15 
CBO C5  H5   SING N N 16 
CBO C6  C7   SING N N 17 
CBO C6  H61  SING N N 18 
CBO C6  H62  SING N N 19 
CBO C7  C8   SING N N 20 
CBO C7  H71  SING N N 21 
CBO C7  H72  SING N N 22 
CBO C8  C9   SING N N 23 
CBO C8  C14  SING N N 24 
CBO C8  C26  SING N N 25 
CBO C9  C10  SING N N 26 
CBO C9  C11  SING N N 27 
CBO C9  H9   SING N N 28 
CBO C10 C19  SING N N 29 
CBO C11 C12  SING N N 30 
CBO C11 O11  DOUB N N 31 
CBO C12 C13  DOUB N N 32 
CBO C12 H12  SING N N 33 
CBO C13 C14  SING N N 34 
CBO C13 C18  SING N N 35 
CBO C14 C15  SING N N 36 
CBO C14 C27  SING N N 37 
CBO C15 C16  SING N N 38 
CBO C15 H151 SING N N 39 
CBO C15 H152 SING N N 40 
CBO C16 C17  SING N N 41 
CBO C16 H161 SING N N 42 
CBO C16 H162 SING N N 43 
CBO C17 C18  SING N N 44 
CBO C17 C23  SING N N 45 
CBO C17 C28  SING N N 46 
CBO C18 C20  SING N N 47 
CBO C18 H18  SING N N 48 
CBO C19 H191 SING N N 49 
CBO C19 H192 SING N N 50 
CBO C19 H193 SING N N 51 
CBO C20 C21  SING N N 52 
CBO C20 H201 SING N N 53 
CBO C20 H202 SING N N 54 
CBO C21 C22  SING N N 55 
CBO C21 C33  SING N N 56 
CBO C21 C34  SING N N 57 
CBO C22 C23  SING N N 58 
CBO C22 H221 SING N N 59 
CBO C22 H222 SING N N 60 
CBO C23 H231 SING N N 61 
CBO C23 H232 SING N N 62 
CBO C24 H241 SING N N 63 
CBO C24 H242 SING N N 64 
CBO C24 H243 SING N N 65 
CBO C25 H251 SING N N 66 
CBO C25 H252 SING N N 67 
CBO C25 H253 SING N N 68 
CBO C26 H261 SING N N 69 
CBO C26 H262 SING N N 70 
CBO C26 H263 SING N N 71 
CBO C27 H271 SING N N 72 
CBO C27 H272 SING N N 73 
CBO C27 H273 SING N N 74 
CBO C28 H281 SING N N 75 
CBO C28 H282 SING N N 76 
CBO C28 H283 SING N N 77 
CBO C29 C30  SING N N 78 
CBO C29 O3   SING N N 79 
CBO C29 O29  DOUB N N 80 
CBO C30 C31  SING N N 81 
CBO C30 H301 SING N N 82 
CBO C30 H302 SING N N 83 
CBO C31 C32  SING N N 84 
CBO C31 H311 SING N N 85 
CBO C31 H312 SING N N 86 
CBO C32 O32  DOUB N N 87 
CBO C32 O33  SING N N 88 
CBO C33 O34  DOUB N N 89 
CBO C33 O35  SING N N 90 
CBO C34 H341 SING N N 91 
CBO C34 H342 SING N N 92 
CBO C34 H343 SING N N 93 
CBO O33 H33  SING N N 94 
CBO O35 H35  SING N N 95 
# 
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 
CBO SMILES           ACDLabs              10.04 O=C(O)CCC(=O)OC4CCC3(C5C(=O)C=C2C1CC(C(=O)O)(C)CCC1(C)CCC2(C5(CCC3C4(C)C)C)C)C 
CBO InChI            InChI                1.02b 
InChI=1/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1/f/h36,39H 
CBO InChIKey         InChI                1.02b OBZHEBDUNPOCJG-JNOLXMIIDG 
CBO SMILES_CANONICAL CACTVS               3.341 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)OC(=O)CCC(O)=O 
CBO SMILES           CACTVS               3.341 CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)OC(=O)CCC(O)=O 
CBO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O)CCC(=O)O)C)C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C 
CBO SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C2CCC3(C(C2(CCC1OC(=O)CCC(=O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C 
# 
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 
CBO "SYSTEMATIC NAME" ACDLabs              10.04 "(3beta,5beta,10alpha,14beta)-3-[(3-carboxypropanoyl)oxy]-11-oxoolean-12-en-29-oic acid"                                                                                               
CBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-(4-hydroxy-4-oxo-butanoyl)oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid" 
# 
