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- ChemComp-1F1: 1H-indole-6-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 1F1
NameName: 1H-indole-6-carboxylic acid

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Chemical information

Composition
Formula: C9H7NO2 / Number of atoms: 19 / Formula weight: 161.157 / Formal charge: 0
Others

3kfr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1F1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KFR
History
Create componentOct 30, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02O=C(O)c1ccc2c(c1)ncc2
CACTVS 3.352OC(=O)c1ccc2cc[nH]c2c1
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc[nH]2)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)c1ccc2cc[nH]c2c1
OpenEye OEToolkits 1.7.0c1cc(cc2c1cc[nH]2)C(=O)O

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InChI

InChI 1.03InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)

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InChIKey

InChI 1.03GHTDODSYDCPOCW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.021H-indole-6-carboxylic acid
OpenEye OEToolkits 1.6.11H-indole-6-carboxylic acid

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PDB entries

Showing all 6 items

PDB-3kfr:
HIV Protease (PR) dimer with inhibitor TL-3 bound and fragment 1F1 in the outside/top of flap

PDB-4ego:
The X-ray crystal structure of CYP199A4 in complex with indole-6-carboxylic acid

PDB-4ej8:
Apo HIV Protease (PR) dimer in closed form with fragment 1F1 in the outside/top of flap

PDB-4ejd:
HIV Protease (PR) dimer in closed form with pepstatin in active site and fragment 1F1 in the outside/top of flap

PDB-5cc7:
Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 1H-indole-6-carboxylic acid

PDB-5j4h:
Structure of humanised RadA-mutant humRadA22F in complex with indole-6-carboxylic acid

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