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- ChemComp-CAL: 5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CAL
NameName: 5-amino-6-cyclohexyl-4-hydroxy-2-isobutyl-hexanoic acid

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Chemical information

Composition
Formula: C16H31NO3 / Number of atoms: 51 / Formula weight: 285.422 / Formal charge: 0
Others

1fq7

Type: peptide-like / PDB classification: ATOMP / One letter code: X / Three letter code: CAL / Model coordinates PDB-ID: 1FQ7
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=C(O)C(CC(C)C)CC(O)C(N)CC1CCCCC1
CACTVS 3.341CC(C)C[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(CC(C(CC1CCCCC1)N)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1

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InChIKey

InChI 1.03INCRGCAIRMMQQJ-ILXRZTDVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid
OpenEye OEToolkits 1.5.0(2R,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(2-methylpropyl)hexanoic acid

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