Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GQI : Summary

Code

GQI

One-letter code

C

Molecule name

(2R)-2-azanyl-3-[(E)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-azanyl-3-[(~{E})-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]oxysulfanyl-propanoic acid

Formula

C5 H8 N2 O5 S

Formal charge

0

Molecular weight

208.192 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CSON=CC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C(=O)O)N)SON=CC(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CSO/N=C/C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H](C(=O)O)N)SO/N=C/C(=O)O

IUPAC InChI

InChI=1S/C5H8N2O5S/c6-3(5(10)11)2-13-12-7-1-4(8)9/h1,3H,2,6H2,(H,8,9)(H,10,11)/b7-1+/t3-/m0/s1

IUPAC InChI key

UKPHWYCUZNYAML-COCXTYOSSA-N
GQI

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2022-05-17

Last modified at

2023-05-26

Status

Released

Obsoleted

Not Assigned