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- ChemComp-FIC: 5-fluoroindole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: FIC
NameName: 5-fluoroindole-2-carboxylic acid

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Chemical information

Composition
Formula: C9H6FNO2 / Number of atoms: 19 / Formula weight: 179.148 / Formal charge: 0
Others

3dws

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FIC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3DWS
History
Create componentJul 25, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 10.04Fc1cc2c(cc1)nc(c2)C(=O)O
CACTVS 3.341OC(=O)c1[nH]c2ccc(F)cc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)cc([nH]2)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)c1[nH]c2ccc(F)cc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1F)cc([nH]2)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H6FNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)

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InChIKey

InChI 1.03WTXBRZCVLDTWLP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-fluoro-1H-indole-2-carboxylic acid
OpenEye OEToolkits 1.5.05-fluoro-1H-indole-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-3dws:
Leishmania major Coproporphyrinogen III Oxidase with bound ligand

PDB-7yy3:
Crystal structure of Mycobacterium abscessus Phosphopantetheine adenylyltransferase in complex with Fragment 7

PDB-8dxb:
HIV-1 reverse transcriptase/rilpivirine with bound fragment 5-fluoroindole-2-carboxylic acid at the NNRTI Adjacent site

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