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- ChemComp-DL7: (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: DL7
NameName: (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid

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Chemical information

Composition
Formula: C27H42O3 / Number of atoms: 72 / Formula weight: 414.621 / Formal charge: 0
Others

3gyu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DL7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GYU
History
Create componentApr 6, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / ChEBI / LipidMaps / Nikkaji / PubChem / PubChem_TPharma / 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)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C
CACTVS 3.341C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C

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SMILES CANONICAL

CACTVS 3.341C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

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InChI

InChI 1.03InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1

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InChIKey

InChI 1.03SQTAVUCHOVVOFD-QAIVWSEESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
OpenEye OEToolkits 1.5.0(2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

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PDB entries

Showing all 1 items

PDB-3gyu:
Nuclear receptor DAF-12 from parasitic nematode Strongyloides stercoralis in complex with its physiological ligand dafachronic acid delta 7

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