Chemical Components in the PDB

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ICO : Summary

Code

ICO

One-letter code

X

Molecule name

1H-INDOLE-3-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 1H-indole-3-carboxylic acid
OpenEye OEToolkits 1.5.0 1H-indole-3-carboxylic acid

Formula

C9 H7 N O2

Formal charge

0

Molecular weight

161.157 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c2c1ccccc1nc2
SMILES CACTVS 3.341 OC(=O)c1c[nH]c2ccccc12
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)c1c[nH]c2ccccc12
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C(=O)O

IUPAC InChI

InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)

IUPAC InChI key

KMAKOBLIOCQGJP-UHFFFAOYSA-N
ICO

wwPDB Information

Atom count

19 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned