Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

31Q : Summary

Code

31Q

One-letter code

C

Molecule name

(4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury

Systematic names

ProgramVersionName
ACDLabs 12.01 (4-carboxyphenyl)(L-cysteinato-kappaS~3~)mercury
OpenEye OEToolkits 1.7.6 [(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-(4-carboxyphenyl)mercury

Formula

C10 H11 Hg N O4 S

Formal charge

0

Molecular weight

441.854 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CS[Hg]c1ccc(C(=O)O)cc1
SMILES CACTVS 3.385 N[CH](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)[Hg]SCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CS[Hg]c1ccc(cc1)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1C(=O)O)[Hg]SC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H5O2.C3H7NO2S.Hg/c8-7(9)6-4-2-1-3-5-6;4-2(1-7)3(5)6;/h2-5H,(H,8,9);2,7H,1,4H2,(H,5,6);/q;;+1/p-1/t;2-;/m.0./s1

IUPAC InChI key

YZXURPRJXJLGTJ-TYOUJGAFSA-M
31Q

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2014-05-22

Last modified at

2014-07-03

Status

Released

Obsoleted

Not Assigned