Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

KOR : Summary

Code

KOR

One-letter code

M

Molecule name

L-HOMOCYSTEINE-S-N-S-L-CYSTEINE

Synonyms

N-THIOSULFOXIMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 S-({(R)-[(2R)-2-amino-2-carboxyethyl]sulfinyl}amino)-L-homocysteine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-[[(R)-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfinyl]amino]sulfanyl-butanoic acid

Formula

C7 H15 N3 O5 S2

Formal charge

0

Molecular weight

285.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(NSCCC(N)C(=O)O)CC(C(=O)O)N
SMILES CACTVS 3.341 N[CH](CCSN[S](=O)C[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CSNS(=O)CC(C(=O)O)N)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCSN[S@](=O)C[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CSN[S@](=O)C[C@@H](C(=O)O)N)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H15N3O5S2/c8-4(6(11)12)1-2-16-10-17(15)3-5(9)7(13)14/h4-5,10H,1-3,8-9H2,(H,11,12)(H,13,14)/t4-,5-,17+/m0/s1

IUPAC InChI key

XTMCQXZWONKOFP-QJBRIOCBSA-N
KOR

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

MET

Defined at

2006-03-17

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned