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- ChemComp-XCA: (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: XCA
NameName: (8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
Synonyms: (25S)-cholestenoic acid

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Chemical information

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

3up3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XCA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UP3
History
Create componentNov 18, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(C)CCCC(C)C4CCC3C1C(C2(C(=CC1)C=C(O)CC2)C)CCC34C
CACTVS 3.370C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2[CH]3CC=C4C=C(O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.7.6CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=C4)O)C)C

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SMILES CANONICAL

CACTVS 3.370C[C@H](CCC[C@H](C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 1.7.6C[C@H](CCC[C@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)O)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/h8,16-18,21-24,28H,5-7,9-15H2,1-4H3,(H,29,30)/t17-,18+,21+,22-,23+,24+,26+,27-/m1/s1

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InChIKey

InChI 1.03NIQOQQMAUFLELB-KMPPVSSLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(8alpha,10alpha,25S)-3-hydroxycholesta-3,5-dien-26-oic acid
OpenEye OEToolkits 1.7.6(2S,6R)-6-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

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PDB entries

Showing all 1 items

PDB-3up3:
Nuclear receptor DAF-12 from hookworm Ancylostoma ceylanicum in complex with (25S)-cholestenoic acid

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