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- ChemComp-IU5: ISO-URSODEOXYCHOLIC ACID -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IU5
NameName: iso-ursodeoxycholic acid

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Chemical information

Composition
Formula: C24H40O4 / Number of atoms: 68 / Formula weight: 392.572 / Formal charge: 0
Others

1dda

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IU5 / Model coordinates PDB-ID: 1DDA
History
Create componentNov 10, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / HMDB / KEGG_Ligand / LipidMaps / Metabolights / Nikkaji / PubChem / 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=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-DNMBCGTGSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3beta,5beta,7alpha,14beta,17alpha)-3,7-dihydroxycholan-24-oic acid
OpenEye OEToolkits 1.5.0(4R)-4-[(3S,5S,7S,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

Showing all 3 items

PDB-1ihi:
Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid Binding Protein (AKR1C2) Complexed with NADP+ and Ursodeoxycholate

PDB-1ot7:
Structural Basis for 3-deoxy-CDCA Binding and Activation of FXR

PDB-9etd:
Crystal structure of recombinant chicken liver Bile Acid Binding Protein (cL-BABP) in complex with ursodeoxycholic acid

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