Chemical Components in the PDB

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OAI : Summary

Code

OAI

One-letter code

X

Molecule name

6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXYLIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 6-[(carboxycarbonyl)amino]-1H-indole-5-carboxylic acid
OpenEye OEToolkits 1.5.0 6-(carboxycarbonylamino)-1H-indole-5-carboxylic acid

Formula

C11 H8 N2 O5

Formal charge

0

Molecular weight

248.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(=O)Nc1c(cc2c(c1)ncc2)C(=O)O
SMILES CACTVS 3.341 OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Nc1cc2[nH]ccc2cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c[nH]c2c1cc(c(c2)NC(=O)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C11H8N2O5/c14-9(11(17)18)13-8-4-7-5(1-2-12-7)3-6(8)10(15)16/h1-4,12H,(H,13,14)(H,15,16)(H,17,18)

IUPAC InChI key

AHWMERGBWWROMM-UHFFFAOYSA-N
OAI

wwPDB Information

Atom count

26 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-04-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned