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- ChemComp-BNV: (12S)-12-methyltetradecanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: BNV
NameName: (12S)-12-methyltetradecanoic acid

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Chemical information

Composition
Formula: C15H30O2 / Number of atoms: 47 / Formula weight: 242.397 / Formal charge: 0
Others

6alw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BNV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ALW
History
Create componentAug 14, 2017
Initial releaseNov 21, 2018
External linksUniChem / ChemSpider / CompTox / NMRShiftDB / 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 12.01C(O)(CCCCCCCCCCC(C)CC)=O
CACTVS 3.385CC[CH](C)CCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CCC(C)CCCCCCCCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)CCCCCCCCCCC(O)=O
OpenEye OEToolkits 2.0.6CC[C@H](C)CCCCCCCCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/t14-/m0/s1

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InChIKey

InChI 1.03XKLJLHAPJBUBNL-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(12S)-12-methyltetradecanoic acid
OpenEye OEToolkits 2.0.6(12~{S})-12-methyltetradecanoic acid

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PDB entries

Showing all 1 items

PDB-6alw:
The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with 12-Methyl Myristic Acid (C15:0) to 1.63 Angstrom resolution

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