PDB Chemical Component TCH

Ideal Model

Chemical Description

Name TAUROCHOLIC ACID
Formula C26 H45 N O7 S
Formal charge 0
Molecular weight 515.703 g/mol
Component type NON-POLYMER

Chemical features

Atom count 80
Chiral atom count 11
Chiral atoms C3 C5 C7 C8 C9 C10 C12 C13 C14 C17 C20
Bond count 83
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 2-{[(3beta,5alpha,7beta,8alpha,12beta,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Systematic name (OpenEye OEToolkits) 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

Chemical Descriptors

Stereo SMILES (CACTVS) 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
SMILES (CACTVS) 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
Stereo SMILES (OpenEye) 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
InChI descriptor 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
InChIKey descriptor WBWWGRHZICKQGZ-RHPULQJHDP

Status Information

Last modified 2008-10-14
Created 1999-07-08
Release status REL
Model PDB code 1AQL
Processing site RCSB