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- ChemComp-I3A: 1H-INDOLE-3-CARBALDEHYDE -

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Basic information

EntryDatabase: PDB chemical components / ID: I3A
NameName: 1H-indole-3-carbaldehyde
Commentagonist*YM

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Chemical information

Composition
Formula: C9H7NO / Number of atoms: 18 / Formula weight: 145.158 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: I3A / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 14, 2007
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 10.04O=Cc2c1ccccc1nc2
CACTVS 3.341O=Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C=O

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SMILES CANONICAL

CACTVS 3.341O=Cc1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C=O

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InChI

InChI 1.03InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

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InChIKey

InChI 1.03OLNJUISKUQQNIM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041H-indole-3-carbaldehyde
OpenEye OEToolkits 1.5.01H-indole-3-carbaldehyde

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PDB entries

Showing all 5 items

PDB-2ou3:
Crystal structure of a tellurite resistance protein of cog3793 (npun_f6341) from nostoc punctiforme pcc 73102 at 1.85 A resolution

PDB-3bwl:
Crystal structure of PAS domain of HTR-like protein from Haloarcula marismortui

PDB-3nvz:
Crystal Structure of Bovine Xanthine Oxidase in Complex with Indole-3-Aldehyde

PDB-5a4u:
AtGSTF2 from Arabidopsis thaliana in complex with indole-3-aldehyde

PDB-7f6x:
Structural and mechanistic studies of a novel non-heme iron epimerase/lyase and its utilization in chemoselective synthesis.

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