Chemical Components in the PDB

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IAG : Summary

Code

IAG

One-letter code

X

Molecule name

N-[1H-INDOL-3-YL-ACETYL]GLYCINE ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(1H-indol-3-ylacetyl)glycine
OpenEye OEToolkits 1.5.0 2-[2-(1H-indol-3-yl)ethanoylamino]ethanoic acid

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

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

IUPAC InChI

InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

IUPAC InChI key

YDXXLJMIHMIOIF-UHFFFAOYSA-N
IAG

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned