data_TCH
# 
_chem_comp.id                                    TCH 
_chem_comp.name                                  "TAUROCHOLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H45 N O7 S" 
_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                        515.703 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     TCH 
_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        1AQL 
_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 
TCH C1   C1   C 0 1 N N N 42.792 44.180 26.398 -2.626 -0.899 4.091   C1   TCH 1  
TCH C2   C2   C 0 1 N N N 42.048 42.924 26.744 -3.823 -0.350 4.869   C2   TCH 2  
TCH C3   C3   C 0 1 N N S 42.943 41.782 26.454 -3.462 -0.242 6.352   C3   TCH 3  
TCH O3   O3   O 0 1 N N N 42.342 40.527 26.121 -4.580 0.269  7.080   O3   TCH 4  
TCH C4   C4   C 0 1 N N N 44.083 41.911 27.478 -2.269 0.701  6.519   C4   TCH 5  
TCH C5   C5   C 0 1 N N R 44.923 43.139 27.109 -1.072 0.152  5.741   C5   TCH 6  
TCH C6   C6   C 0 1 N N N 46.203 43.318 27.853 0.121  1.094  5.909   C6   TCH 7  
TCH C7   C7   C 0 1 N N R 47.111 44.305 27.151 1.318  0.548  5.128   C7   TCH 8  
TCH O7   O7   O 0 1 N N N 47.658 43.873 25.919 1.660  -0.747 5.624   O7   TCH 9  
TCH C8   C8   C 0 1 N N R 46.463 45.696 26.938 0.955  0.448  3.646   C8   TCH 10 
TCH C9   C9   C 0 1 N N S 44.882 45.536 26.575 -0.243 -0.494 3.462   C9   TCH 11 
TCH C10  C10  C 0 1 N N S 44.084 44.373 27.191 -1.434 0.045  4.258   C10  TCH 12 
TCH C11  C11  C 0 1 N N N 44.049 46.411 25.731 -0.623 -0.648 1.993   C11  TCH 13 
TCH C12  C12  C 0 1 N N S 45.148 47.098 24.855 0.579  -1.100 1.147   C12  TCH 14 
TCH O12  O12  O 0 1 N N N 45.608 46.530 23.585 1.030  -2.382 1.588   O12  TCH 15 
TCH C13  C13  C 0 1 N N R 46.286 47.888 25.601 1.716  -0.120 1.355   C13  TCH 16 
TCH C14  C14  C 0 1 N N S 47.263 46.765 26.082 2.113  -0.135 2.857   C14  TCH 17 
TCH C15  C15  C 0 1 N N N 48.770 47.151 26.235 3.401  0.694  2.848   C15  TCH 18 
TCH C16  C16  C 0 1 N N N 48.802 48.366 25.321 4.132  0.185  1.575   C16  TCH 19 
TCH C17  C17  C 0 1 N N R 47.383 48.662 24.729 3.037  -0.389 0.642   C17  TCH 20 
TCH C18  C18  C 0 1 N N N 45.864 48.670 26.934 1.238  1.299  1.044   C18  TCH 21 
TCH C19  C19  C 0 1 N N N 43.674 44.779 28.585 -1.800 1.429  3.718   C19  TCH 22 
TCH C20  C20  C 0 1 N N S 47.260 50.130 24.075 3.065  0.324  -0.710  C20  TCH 23 
TCH C21  C21  C 0 1 N N N 47.613 50.053 22.637 4.409  0.069  -1.394  C21  TCH 24 
TCH C22  C22  C 0 1 N N N 45.870 50.840 24.239 1.934  -0.209 -1.591  C22  TCH 25 
TCH C23  C23  C 0 1 N N N 45.784 52.300 24.860 1.962  0.504  -2.944  C23  TCH 26 
TCH C24  C24  C 0 1 N N N 46.506 53.354 23.992 0.849  -0.022 -3.813  C24  TCH 27 
TCH N24  N24  N 0 1 N N N 46.378 54.691 24.375 0.678  0.464  -5.058  N24  TCH 28 
TCH O24  O24  O 0 1 N N N 47.674 53.057 23.506 0.106  -0.883 -3.391  O24  TCH 29 
TCH C25  C25  C 0 1 N N N 47.577 55.530 24.683 -0.403 -0.047 -5.903  C25  TCH 30 
TCH C26  C26  C 0 1 N N N 47.770 56.961 24.041 -0.376 0.666  -7.256  C26  TCH 31 
TCH S26  S26  S 0 1 N N N 46.115 57.632 23.952 -1.716 0.032  -8.301  S26  TCH 32 
TCH O1S  O1S  O 0 1 N N N 45.503 57.153 25.152 -1.466 -1.301 -8.722  O1S  TCH 33 
TCH O2S  O2S  O 0 1 N N N 45.896 59.111 23.813 -2.990 0.449  -7.829  O2S  TCH 34 
TCH O3S  O3S  O 0 1 N N N 45.488 56.957 22.812 -1.556 0.828  -9.589  O3S  TCH 35 
TCH H11  1H1  H 0 1 N N N 42.993 44.227 25.302 -2.366 -1.886 4.474   H11  TCH 36 
TCH H12A 2H1  H 0 0 N N N 42.129 45.070 26.505 -2.884 -0.976 3.035   H12A TCH 37 
TCH H21  1H2  H 0 1 N N N 41.664 42.920 27.790 -4.673 -1.022 4.750   H21  TCH 38 
TCH H22  2H2  H 0 1 N N N 41.062 42.846 26.227 -4.084 0.636  4.486   H22  TCH 39 
TCH H3   H3   H 0 1 N N N 43.401 41.816 25.438 -3.200 -1.229 6.735   H3   TCH 40 
TCH HO3  HO3  H 0 1 N N N 42.916 39.793 25.934 -5.308 -0.353 6.948   HO3  TCH 41 
TCH H41  1H4  H 0 1 N N N 43.714 41.943 28.529 -2.012 0.778  7.575   H41  TCH 42 
TCH H42  2H4  H 0 1 N N N 44.693 40.981 27.560 -2.531 1.687  6.135   H42  TCH 43 
TCH H5   H5   H 0 1 N N N 45.254 42.948 26.061 -0.812 -0.834 6.123   H5   TCH 44 
TCH H61  1H6  H 0 1 N N N 46.023 43.609 28.914 0.379  1.168  6.965   H61  TCH 45 
TCH H62  2H6  H 0 1 N N N 46.715 42.343 28.028 -0.140 2.082  5.530   H62  TCH 46 
TCH H7   H7   H 0 1 N N N 47.953 44.384 27.876 2.168  1.220  5.250   H7   TCH 47 
TCH HO7  HO7  H 0 1 N N N 48.227 44.492 25.478 1.881  -0.639 6.559   HO7  TCH 48 
TCH H8   H8   H 0 1 N N N 46.537 46.205 27.926 0.708  1.437  3.259   H8   TCH 49 
TCH H9   H9   H 0 1 N N N 45.789 46.044 26.174 0.032  -1.471 3.859   H9   TCH 50 
TCH H111 1H11 H 0 0 N N N 43.232 45.901 25.167 -1.418 -1.389 1.907   H111 TCH 51 
TCH H112 2H11 H 0 0 N N N 43.367 47.102 26.279 -0.985 0.307  1.616   H112 TCH 52 
TCH H12  H12  H 0 1 N N N 44.394 47.828 24.478 0.295  -1.148 0.096   H12  TCH 53 
TCH HO2  HO2  H 0 1 N N N 46.275 46.947 23.053 0.288  -2.992 1.478   HO2  TCH 54 
TCH H14  H14  H 0 1 N N N 47.654 46.074 25.298 2.319  -1.153 3.186   H14  TCH 55 
TCH H151 1H15 H 0 0 N N N 49.134 47.309 27.276 3.995  0.495  3.739   H151 TCH 56 
TCH H152 2H15 H 0 0 N N N 49.509 46.346 26.010 3.175  1.757  2.763   H152 TCH 57 
TCH H161 1H16 H 0 0 N N N 49.225 49.258 25.838 4.845  -0.594 1.840   H161 TCH 58 
TCH H162 2H16 H 0 0 N N N 49.567 48.255 24.517 4.646  1.011  1.084   H162 TCH 59 
TCH H17  H17  H 0 1 N N N 47.108 48.209 23.747 3.182  -1.461 0.506   H17  TCH 60 
TCH H181 1H18 H 0 0 N N N 46.670 49.229 27.462 0.344  1.518  1.627   H181 TCH 61 
TCH H182 2H18 H 0 0 N N N 45.015 49.358 26.711 2.023  2.011  1.300   H182 TCH 62 
TCH H183 3H18 H 0 0 N N N 45.373 47.963 27.642 1.008  1.380  -0.018  H183 TCH 63 
TCH H191 1H19 H 0 0 N N N 44.616 44.919 29.163 -2.653 1.820  4.271   H191 TCH 64 
TCH H192 2H19 H 0 0 N N N 43.005 45.671 28.606 -0.950 2.101  3.837   H192 TCH 65 
TCH H193 3H19 H 0 0 N N N 42.965 44.063 29.063 -2.056 1.351  2.661   H193 TCH 66 
TCH H20  H20  H 0 1 N N N 47.973 50.767 24.648 2.932  1.395  -0.558  H20  TCH 67 
TCH H211 1H21 H 0 0 N N N 47.527 51.068 22.184 4.542  -1.001 -1.545  H211 TCH 68 
TCH H212 2H21 H 0 0 N N N 48.617 49.598 22.471 4.429  0.577  -2.358  H212 TCH 69 
TCH H213 3H21 H 0 0 N N N 47.004 49.294 22.091 5.215  0.450  -0.765  H213 TCH 70 
TCH H221 1H22 H 0 0 N N N 45.362 50.850 23.246 2.067  -1.280 -1.743  H221 TCH 71 
TCH H222 2H22 H 0 0 N N N 45.200 50.169 24.826 0.977  -0.027 -1.104  H222 TCH 72 
TCH H231 1H23 H 0 0 N N N 44.725 52.593 25.050 1.829  1.575  -2.793  H231 TCH 73 
TCH H232 2H23 H 0 0 N N N 46.164 52.313 25.907 2.920  0.322  -3.432  H232 TCH 74 
TCH HN4  HN4  H 0 1 N N N 45.424 55.048 24.428 1.272  1.153  -5.396  HN4  TCH 75 
TCH H251 1H25 H 0 0 N N N 47.644 55.639 25.790 -0.270 -1.118 -6.054  H251 TCH 76 
TCH H252 2H25 H 0 0 N N N 48.486 54.926 24.454 -1.361 0.134  -5.415  H252 TCH 77 
TCH H261 1H26 H 0 0 N N N 48.497 57.610 24.582 -0.509 1.737  -7.104  H261 TCH 78 
TCH H262 2H26 H 0 0 N N N 48.313 56.954 23.067 0.581  0.484  -7.743  H262 TCH 79 
TCH HOS  HOS  H 0 1 N N N 44.608 57.313 22.764 -2.252 0.528  -10.190 HOS  TCH 80 
# 
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 
TCH C1  C2   SING N N 1  
TCH C1  C10  SING N N 2  
TCH C1  H11  SING N N 3  
TCH C1  H12A SING N N 4  
TCH C2  C3   SING N N 5  
TCH C2  H21  SING N N 6  
TCH C2  H22  SING N N 7  
TCH C3  O3   SING N N 8  
TCH C3  C4   SING N N 9  
TCH C3  H3   SING N N 10 
TCH O3  HO3  SING N N 11 
TCH C4  C5   SING N N 12 
TCH C4  H41  SING N N 13 
TCH C4  H42  SING N N 14 
TCH C5  C6   SING N N 15 
TCH C5  C10  SING N N 16 
TCH C5  H5   SING N N 17 
TCH C6  C7   SING N N 18 
TCH C6  H61  SING N N 19 
TCH C6  H62  SING N N 20 
TCH C7  O7   SING N N 21 
TCH C7  C8   SING N N 22 
TCH C7  H7   SING N N 23 
TCH O7  HO7  SING N N 24 
TCH C8  C9   SING N N 25 
TCH C8  C14  SING N N 26 
TCH C8  H8   SING N N 27 
TCH C9  C10  SING N N 28 
TCH C9  C11  SING N N 29 
TCH C9  H9   SING N N 30 
TCH C10 C19  SING N N 31 
TCH C11 C12  SING N N 32 
TCH C11 H111 SING N N 33 
TCH C11 H112 SING N N 34 
TCH C12 O12  SING N N 35 
TCH C12 C13  SING N N 36 
TCH C12 H12  SING N N 37 
TCH O12 HO2  SING N N 38 
TCH C13 C14  SING N N 39 
TCH C13 C17  SING N N 40 
TCH C13 C18  SING N N 41 
TCH C14 C15  SING N N 42 
TCH C14 H14  SING N N 43 
TCH C15 C16  SING N N 44 
TCH C15 H151 SING N N 45 
TCH C15 H152 SING N N 46 
TCH C16 C17  SING N N 47 
TCH C16 H161 SING N N 48 
TCH C16 H162 SING N N 49 
TCH C17 C20  SING N N 50 
TCH C17 H17  SING N N 51 
TCH C18 H181 SING N N 52 
TCH C18 H182 SING N N 53 
TCH C18 H183 SING N N 54 
TCH C19 H191 SING N N 55 
TCH C19 H192 SING N N 56 
TCH C19 H193 SING N N 57 
TCH C20 C21  SING N N 58 
TCH C20 C22  SING N N 59 
TCH C20 H20  SING N N 60 
TCH C21 H211 SING N N 61 
TCH C21 H212 SING N N 62 
TCH C21 H213 SING N N 63 
TCH C22 C23  SING N N 64 
TCH C22 H221 SING N N 65 
TCH C22 H222 SING N N 66 
TCH C23 C24  SING N N 67 
TCH C23 H231 SING N N 68 
TCH C23 H232 SING N N 69 
TCH C24 N24  SING N N 70 
TCH C24 O24  DOUB N N 71 
TCH N24 C25  SING N N 72 
TCH N24 HN4  SING N N 73 
TCH C25 C26  SING N N 74 
TCH C25 H251 SING N N 75 
TCH C25 H252 SING N N 76 
TCH C26 S26  SING N N 77 
TCH C26 H261 SING N N 78 
TCH C26 H262 SING N N 79 
TCH S26 O1S  DOUB N N 80 
TCH S26 O2S  DOUB N N 81 
TCH S26 O3S  SING N N 82 
TCH O3S HOS  SING N N 83 
# 
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 
TCH SMILES           ACDLabs              10.04 O=S(=O)(O)CCNC(=O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C 
TCH InChI            InChI                1.02b 
InChI=1/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18+,19-,20-,21+,22-,24-,25-,26+/m0/s1/f/h27,32H 
TCH InChIKey         InChI                1.02b WBWWGRHZICKQGZ-RHPULQJHDP 
TCH SMILES_CANONICAL CACTVS               3.341 C[C@@H](CCC(=O)NCC[S](O)(=O)=O)[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 
TCH SMILES           CACTVS               3.341 C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C 
TCH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C 
TCH SMILES           "OpenEye OEToolkits" 1.5.0 CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)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 
TCH "SYSTEMATIC NAME" ACDLabs              10.04 "2-{[(3beta,5alpha,7beta,8alpha,12beta,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid"                                                                                             
TCH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[[(4S)-4-[(3S,5R,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid" 
# 
