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- ChemComp-8AC: 8-aminooctanoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 8AC
NameName: 8-aminooctanoic acid / Synonyms: 8-aminocaprylic acid

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Chemical information

Composition
Formula: C8H17NO2 / Number of atoms: 28 / Formula weight: 159.226 / Formal charge: 0
Others

3mle

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8AC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MLE
History
Create componentApr 19, 2010
Modify leaving atom flagFeb 8, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / LipidMaps / Metabolights / NMRShiftDB / 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

ACDLabs 12.01O=C(O)CCCCCCCN
CACTVS 3.370NCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0C(CCCC(=O)O)CCCN

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SMILES CANONICAL

CACTVS 3.370NCCCCCCCC(O)=O
OpenEye OEToolkits 1.7.0C(CCCC(=O)O)CCCN

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InChI

InChI 1.03InChI=1S/C8H17NO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7,9H2,(H,10,11)

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InChIKey

InChI 1.03UQXNEWQGGVUVQA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-aminooctanoic acid
OpenEye OEToolkits 1.7.08-azanyloctanoic acid

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PDB entries

Showing all 4 items

PDB-3mle:
Crystal structure of dethiobiotin synthetase (BioD) from Helicobacter pylori cocrystallized with ATP

PDB-3qxh:
Crystal structure of dethiobiotin synthetase (BioD) from Helicobacter pylori complexed with ADP and 8-aminocaprylic acid

PDB-3qxx:
Crystal structure of dethiobiotin synthetase (BioD) from Helicobacter pylori complexed with GDP and 8-aminocaprylic acid

PDB-3v0r:
Crystal structure of Alternaria alternata allergen Alt a 1

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