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- ChemComp-87X: 5-cyclohexylpentanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 87X
NameName: 5-cyclohexylpentanoic acid / Synonyms: Cyclohexane-valeric acid

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Chemical information

Composition
Formula: C11H20O2 / Number of atoms: 33 / Formula weight: 184.275 / Formal charge: 0
Others

5xhj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 87X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XHJ
History
Create componentMay 16, 2017
Initial releaseDec 6, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385OC(=O)CCCCC1CCCCC1
OpenEye OEToolkits 2.0.6C1CCC(CC1)CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCCC1CCCCC1
OpenEye OEToolkits 2.0.6C1CCC(CC1)CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C11H20O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h10H,1-9H2,(H,12,13)

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InChIKey

InChI 1.03YMUHUYBRWUUAJF-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-5xhj:
Crystal Structure of P450BM3 with 5-Cyclohexylvaleroyl-L-Tryptophan

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