Chemical Components in the PDB

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3IO : Summary

Code

3IO

One-letter code

X

Molecule name

3-(1H-INDOL-3-YL)-2-OXOPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(1H-indol-3-yl)-2-oxopropanoic acid
OpenEye OEToolkits 1.5.0 3-(1H-indol-3-yl)-2-oxo-propanoic acid

Formula

C11 H9 N O3

Formal charge

0

Molecular weight

203.194 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)

IUPAC InChI key

RSTKLPZEZYGQPY-UHFFFAOYSA-N
3IO

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-03-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned