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- ChemComp-KXQ: 1~{H}-indole-7-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: KXQ
NameName: 1~{H}-indole-7-carboxylic acid

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Chemical information

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

6s6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S6R
History
Create componentJul 3, 2019
Initial releaseJul 15, 2020
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

CACTVS 3.385OC(=O)c1cccc2cc[nH]c12
OpenEye OEToolkits 2.0.7c1cc2cc[nH]c2c(c1)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc2cc[nH]c12
OpenEye OEToolkits 2.0.7c1cc2cc[nH]c2c(c1)C(=O)O

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InChI

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

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InChIKey

InChI 1.03IPDOBVFESNNYEE-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-6s6r:
First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid

PDB-7hbu:
PanDDA analysis group deposition -- Crystal structure of HSP90N in complex with CC-0741

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