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- ChemComp-6SB: Taurodeoxycholate -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SB
NameName: Taurodeoxycholate
Synonyms: 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6

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Chemical information

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

5kew

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KEW
History
Create componentJun 14, 2016
Initial releaseJul 20, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](CCC(=O)NCC[S](O)(=O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 2.0.5CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 2.0.5C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[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(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1

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InChIKey

InChI 1.03AWDRATDZQPNJFN-VAYUFCLWSA-N

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PDB entries

Showing all 1 items

PDB-5kew:
Vibrio parahaemolyticus VtrA/VtrC complex bound to the bile salt taurodeoxycholate

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