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- ChemComp-AI7: 3-(heptyloxy)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: AI7
NameName: 3-(heptyloxy)benzoic acid / Synonyms: 3-heptyloxybenzoate

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Chemical information

Composition
Formula: C14H20O3 / Number of atoms: 37 / Formula weight: 236.307 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: AI7 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentDec 7, 2006
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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)c1cc(OCCCCCCC)ccc1
CACTVS 3.341CCCCCCCOc1cccc(c1)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCOc1cccc(c1)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCOc1cccc(c1)C(O)=O
OpenEye OEToolkits 1.5.0CCCCCCCOc1cccc(c1)C(=O)O

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InChI

InChI 1.03InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)

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InChIKey

InChI 1.03FOFZVIUYGPBWLV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-(heptyloxy)benzoic acid
OpenEye OEToolkits 1.5.03-heptoxybenzoic acid

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PDB entries

Showing all 1 items

PDB-2o3z:
X-ray crystal structure of LpxC complexed with 3-heptyloxybenzoate

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