Chemical Components in the PDB

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ITN : Summary

Code

ITN

One-letter code

X

Molecule name

2-methylidenebutanedioic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 2-methylidenebutanedioic acid

Formula

C5 H6 O4

Formal charge

0

Molecular weight

130.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CC(=C)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 C=C(CC(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CC(=C)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 C=C(CC(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)

IUPAC InChI key

LVHBHZANLOWSRM-UHFFFAOYSA-N
ITN

wwPDB Information

Atom count

15 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-12

Last modified at

2016-07-22

Status

Released

Obsoleted

Not Assigned