Chemical Components in the PDB

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48J : Summary

Code

48J

One-letter code

X

Molecule name

dihydroxyacetic acid

Synonyms

glyoxylate hydrate

Systematic names

ProgramVersionName
ACDLabs 12.01 dihydroxyacetic acid
OpenEye OEToolkits 2.0.7 2,2-bis(oxidanyl)ethanoic acid

Formula

C2 H4 O4

Formal charge

0

Molecular weight

92.051 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(O)O
SMILES CACTVS 3.385 OC(O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(=O)O)(O)O
Canonical SMILES CACTVS 3.385 OC(O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(C(=O)O)(O)O

IUPAC InChI

InChI=1S/C2H4O4/c3-1(4)2(5)6/h1,3-4H,(H,5,6)

IUPAC InChI key

GOCCREQJUBABAL-UHFFFAOYSA-N
48J

wwPDB Information

Atom count

10 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-08

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned