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57O : Summary

Code

57O

One-letter code

X

Molecule name

(4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (4,6-dihydroxy-3,5-dimethylpyridin-2-yl)acetic acid
OpenEye OEToolkits 1.9.2 2-[3,5-dimethyl-4,6-bis(oxidanyl)pyridin-2-yl]ethanoic acid

Formula

C9 H11 N O4

Formal charge

0

Molecular weight

197.188 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(O)nc(c(C)c1O)CC(O)=O
SMILES CACTVS 3.385 Cc1c(O)nc(CC(O)=O)c(C)c1O
SMILES OpenEye OEToolkits 1.9.2 Cc1c(nc(c(c1O)C)O)CC(=O)O
Canonical SMILES CACTVS 3.385 Cc1c(O)nc(CC(O)=O)c(C)c1O
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1c(nc(c(c1O)C)O)CC(=O)O

IUPAC InChI

InChI=1S/C9H11NO4/c1-4-6(3-7(11)12)10-9(14)5(2)8(4)13/h3H2,1-2H3,(H,11,12)(H2,10,13,14)

IUPAC InChI key

AVBVBQSPVBVXPJ-UHFFFAOYSA-N
57O

wwPDB Information

Atom count

25 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-11

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned