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- ChemComp-KKJ: (2S,3R)-2-hexyl-3-hydroxynonanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KKJ
NameName: (2S,3R)-2-hexyl-3-hydroxynonanoic acid

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Chemical information

Composition
Formula: C15H30O3 / Number of atoms: 48 / Formula weight: 258.397 / Formal charge: 0
Others

3t2v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T2V
History
Create componentJul 29, 2011
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(CCCCCC)C(O)CCCCCC
CACTVS 3.370CCCCCC[CH](O)[CH](CCCCCC)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCCC(C(CCCCCC)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.370CCCCCC[C@@H](O)[C@H](CCCCCC)C(O)=O
OpenEye OEToolkits 1.7.2CCCCCC[C@@H]([C@@H](CCCCCC)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H30O3/c1-3-5-7-9-11-13(15(17)18)14(16)12-10-8-6-4-2/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t13-,14+/m0/s1

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InChIKey

InChI 1.03PYEZBVJKCMJWAK-UONOGXRCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R)-2-hexyl-3-hydroxynonanoic acid
OpenEye OEToolkits 1.7.2(2S,3R)-2-hexyl-3-oxidanyl-nonanoic acid

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PDB entries

Showing all 1 items

PDB-3t2v:
Crystal structure of the complex of peptidoglycan recognition protein-short (CPGRP-S) with mycolic acid at 2.5 A resolution

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