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- ChemComp-TUD: TAUROCHENODEOXYCHOLIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: TUD
NameName: taurochenodeoxycholic acid
Synonyms: 2-(((3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID; TAUROCHENODEOXYCHOLATE

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Chemical information

Composition
Formula: C26H45NO6S / Number of atoms: 79 / Formula weight: 499.704 / Formal charge: 0
Others

2b01

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TUD / Model coordinates PDB-ID: 2B01
History
Create componentSep 22, 2005
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / LipidMaps / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=S(=O)(O)CCNC(=O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.341C[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
OpenEye OEToolkits 1.5.0CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

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SMILES CANONICAL

CACTVS 3.341C[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
OpenEye OEToolkits 1.5.0C[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

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InChI

InChI 1.03InChI=1S/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

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InChIKey

InChI 1.03BHTRKEVKTKCXOH-BJLOMENOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-{[(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
OpenEye OEToolkits 1.5.02-[[(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

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PDB entries

Showing all 5 items

PDB-2b01:
Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate

PDB-2b03:
Crystal Structure of Porcine Pancreatic Phospholipase A2 in Complex with Taurochenodeoxycholate

PDB-5epo:
The three-dimensional structure of Clostridium absonum 7alpha-hydroxysteroid dehydrogenase

PDB-6gw0:
GII.1 human norovirus protruding domain in complex with taurochenodeoxycholate (TCDCA)

PDB-6gw2:
GII.10 human norovirus protruding domain in complex with taurochenodeoxycholate (TCDCA)

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