Chemical Components in the PDB

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IAC : Summary

Code

IAC

One-letter code

X

Molecule name

1H-INDOL-3-YLACETIC ACID

Synonyms

INDOLE ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 1H-indol-3-ylacetic acid
OpenEye OEToolkits 1.7.6 2-(1H-indol-3-yl)ethanoic acid

Formula

C10 H9 N O2

Formal charge

0

Molecular weight

175.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)Cc2c1ccccc1nc2
SMILES CACTVS 3.370 OC(=O)Cc1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)Cc1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)c(c[nH]2)CC(=O)O

IUPAC InChI

InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

IUPAC InChI key

SEOVTRFCIGRIMH-UHFFFAOYSA-N
IAC

wwPDB Information

Atom count

22 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-02-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned