Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

878 : Summary

Code

878

One-letter code

X

Molecule name

5-IODO-2-(OXALYL-AMINO)-BENZOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(carboxycarbonyl)amino]-5-iodobenzoic acid
OpenEye OEToolkits 1.5.0 2-(carboxycarbonylamino)-5-iodo-benzoic acid

Formula

C9 H6 I N O5

Formal charge

0

Molecular weight

335.052 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic1cc(c(NC(=O)C(=O)O)cc1)C(=O)O
SMILES CACTVS 3.341 OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)C(=O)Nc1ccc(I)cc1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(cc1I)C(=O)O)NC(=O)C(=O)O

IUPAC InChI

InChI=1S/C9H6INO5/c10-4-1-2-6(5(3-4)8(13)14)11-7(12)9(15)16/h1-3H,(H,11,12)(H,13,14)(H,15,16)

IUPAC InChI key

SHSWHSQPJKMCPN-UHFFFAOYSA-N
878

wwPDB Information

Atom count

22 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-02-02

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned