Chemical Components in the PDB

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QAT : Summary

Code

QAT

One-letter code

X

Molecule name

5-mercaptopyridine-2,3-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-sulfanylidene-4~{H}-pyridine-2,3-dicarboxylic acid

Formula

C7 H5 N O4 S

Formal charge

0

Molecular weight

199.184 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C1=C(N=CC(=S)C1)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C1C(=S)C=NC(=C1C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1=C(N=CC(=S)C1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C1C(=S)C=NC(=C1C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-8-5(4)7(11)12/h2H,1H2,(H,9,10)(H,11,12)

IUPAC InChI key

XCYZNZIVHOIFRT-UHFFFAOYSA-N
QAT

wwPDB Information

Atom count

18 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-29

Last modified at

2019-03-15

Status

Released

Obsoleted

Not Assigned