Chemical Components in the PDB

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U2Q : Summary

Code

U2Q

One-letter code

X

Molecule name

2-[(3-Nitro-2-pyridyl)thio]acetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(3-nitropyridin-2-yl)sulfanylethanoic acid

Formula

C7 H6 N2 O4 S

Formal charge

0

Molecular weight

214.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CSc1ncccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 OC(=O)CSc1ncccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)SCC(=O)O)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C7H6N2O4S/c10-6(11)4-14-7-5(9(12)13)2-1-3-8-7/h1-3H,4H2,(H,10,11)

IUPAC InChI key

WBPUHBNGHSAAGT-UHFFFAOYSA-N
U2Q

wwPDB Information

Atom count

20 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-19

Last modified at

2022-02-25

Status

Released

Obsoleted

Not Assigned