Chemical Components in the PDB

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51X : Summary

Code

51X

One-letter code

X

Molecule name

(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
OpenEye OEToolkits 1.9.2 2-[1,3-bis(oxidanylidene)isoindol-2-yl]ethanoic acid

Formula

C10 H7 N O4

Formal charge

0

Molecular weight

205.167 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(CN2C(=O)c1ccccc1C2=O)O
SMILES CACTVS 3.385 OC(=O)CN1C(=O)c2ccccc2C1=O
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)N(C2=O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CN1C(=O)c2ccccc2C1=O
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)C(=O)N(C2=O)CC(=O)O

IUPAC InChI

InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

IUPAC InChI key

WQINSVOOIJDOLJ-UHFFFAOYSA-N
51X

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-14

Last modified at

2015-11-06

Status

Released

Obsoleted

Not Assigned