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 2011-06-04 _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 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" CBO InChI InChI 1.03 "InChI=1S/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" CBO InChIKey InChI 1.03 OBZHEBDUNPOCJG-WBXJDKIVSA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CBO "Create component" 1999-07-08 RCSB CBO "Modify descriptor" 2011-06-04 RCSB #