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- ChemComp-JN3: CHENODEOXYCHOLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: JN3
NameName: chenodeoxycholic acid
Synonyms: (3ALPHA,5ALPHA,7BETA,8ALPHA,17ALPHA)-3,7-DIHYDROXYCHOLAN-24-OIC ACID

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Chemical information

Composition
Formula: C24H40O4 / Number of atoms: 68 / Formula weight: 392.572 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN3 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 2, 2007
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04O=C(O)CCC(C4C3(C(C1C(C2(C(CC1O)CC(O)CC2)C)CC3)CC4)C)C
CACTVS 3.341C[CH](CCC(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)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCC(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)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/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

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InChIKey

InChI 1.03RUDATBOHQWOJDD-BSWAIDMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,5alpha,7beta,8alpha,17alpha)-3,7-dihydroxycholan-24-oic acid
OpenEye OEToolkits 1.5.0(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]pentanoic acid

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PDB entries

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2jn3

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