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- ChemComp-ICB: 1H-indole-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: ICB
NameName: 1H-indole-2-carboxylic acid

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Chemical information

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

4pi6
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ICB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PI6
History
Create componentMay 21, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 16, 2016
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 12.01O=C(O)c2cc1ccccc1n2
CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1[nH]c2ccccc2c1
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cc([nH]2)C(=O)O

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InChI

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

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InChIKey

InChI 1.03HCUARRIEZVDMPT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-indole-2-carboxylic acid
OpenEye OEToolkits 1.9.21H-indole-2-carboxylic acid

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PDB entries

Showing all 6 items

PDB-5ez1:
Crystal Structure of Cell Binding Factor 2 from Helicobacter pylori in complex with I2CA

PDB-6htk:
X-ray structure of the tryptophan lyase NosL in complex with (R)-(+)-indoline-2-carboxylate

PDB-6q62:
Xanthomonas albilineans Dihydropteroate synthase in complex with (indole-2-carboxylic acid) and (6-chloroguanine)

PDB-6tie:
Structure of A. niger Fdc I327S variant in complex with indol-2-carboxylic acid

PDB-6tij:
Structure of A. niger Fdc WT in complex with indol-2-carboxylic acid

PDB-6tin:
Structure of A. niger Fdc WT in complex with FMN and indole 2 carboxylic acid

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