Chemical Components in the PDB

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I3A : Summary

Code

I3A

One-letter code

X

Molecule name

1H-INDOLE-3-CARBALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indole-3-carbaldehyde
OpenEye OEToolkits 1.5.0 1H-indole-3-carbaldehyde

Formula

C9 H7 N O

Formal charge

0

Molecular weight

145.158 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=Cc2c1ccccc1nc2
SMILES CACTVS 3.341 O=Cc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C=O
Canonical SMILES CACTVS 3.341 O=Cc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C=O

IUPAC InChI

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

IUPAC InChI key

OLNJUISKUQQNIM-UHFFFAOYSA-N
I3A

wwPDB Information

Atom count

18 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned