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- ChemComp-UHH: (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHY... -

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Basic information

EntryDatabase: PDB chemical components / ID: UHH
NameName: (3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide

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Chemical information

Composition
Formula: C24H39NO4 / Number of atoms: 68 / Formula weight: 405.571 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: UHH / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 19, 2007
Modify descriptorJun 4, 2011
Initial releaseMay 16, 2018
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(N)CCC(C3CCC2C1C(O)CC4CC(O)C=CC4(C)C1CC(O)C23C)C
CACTVS 3.341C[CH](CCC(N)=O)[CH]1CC[CH]2[CH]3[CH](O)C[CH]4C[CH](O)C=C[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0CC(CCC(=O)N)C1CCC2C1(C(CC3C2C(CC4C3(C=CC(C4)O)C)O)O)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCC(N)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)N)C1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C=C[C@H](C4)O)C)O)O)C

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InChI

InChI 1.03InChI=1S/C24H39NO4/c1-13(4-7-21(25)29)16-5-6-17-22-18(12-20(28)24(16,17)3)23(2)9-8-15(26)10-14(23)11-19(22)27/h8-9,13-20,22,26-28H,4-7,10-12H2,1-3H3,(H2,25,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

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InChIKey

InChI 1.03FMNKZHQYXMWDCG-OELDTZBJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3alpha,5alpha,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxychol-1-en-24-amide
OpenEye OEToolkits 1.5.0(4R)-4-[(3S,5S,7R,8R,9S,10R,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]pentanamide

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