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- ChemComp-FIV: naphthalene-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: FIV
NameName: naphthalene-2-carboxylic acid / Synonyms: 2-naphthoic acid

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Chemical information

Composition
Formula: C11H8O2 / Number of atoms: 21 / Formula weight: 172.18 / Formal charge: 0
Others

4egp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4EGP
History
Create componentApr 10, 2012
Initial releaseFeb 15, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / KEGG_Ligand / 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)c2ccc1c(cccc1)c2
CACTVS 3.370OC(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc2ccccc2c1
OpenEye OEToolkits 1.7.6c1ccc2cc(ccc2c1)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

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InChIKey

InChI 1.03UOBYKYZJUGYBDK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01naphthalene-2-carboxylic acid
OpenEye OEToolkits 1.7.6naphthalene-2-carboxylic acid

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PDB entries

Showing all 4 items

PDB-4egp:
The X-ray crystal structure of CYP199A4 in complex with 2-naphthoic acid

PDB-6tib:
Structure of A. niger Fdc I327S variant in complex with 2 naphthoic acid

PDB-6til:
Structure of A. niger Fdc WT in complex with FMN and 2 naphthoic acid

PDB-6zgt:
Crystal structure of a MFS transporter with bound 2-naphthoic acid at 2.39 Angstroem resolution

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