PDB Chemical Component TUD

Ideal Model

Chemical Description

Name TAUROCHENODEOXYCHOLIC ACID
Synonyms 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE
Formula C26 H45 N O6 S
Formal charge 0
Molecular weight 499.704 g/mol
Component type NON-POLYMER

Chemical features

Atom count 79
Chiral atom count 10
Chiral atoms C3 C5 C7 C8 C9 C10 C13 C14 C17 C20
Bond count 82
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 2-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
Systematic name (OpenEye OEToolkits) 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-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]3CC[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]3CC[C]12C
Stereo SMILES (OpenEye) C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI descriptor InChI=1/C26H45NO6S/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17+,18-,19-,20+,21+,22-,24+,25+,26-/m1/s1/f/h27,31H
InChIKey descriptor BHTRKEVKTKCXOH-UAISNXGADK

Status Information

Last modified 2008-10-14
Created 2005-09-22
Release status REL
Model PDB code 2B01
Processing site RCSB