Chemical Components in the PDB

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ML3 : Summary

Code

ML3

One-letter code

K

Molecule name

2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-N,N,N-trimethylethanaminium
OpenEye OEToolkits 1.5.0 2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylethyl-trimethyl-azanium

Formula

C8 H19 N2 O2 S

Formal charge

1

Molecular weight

207.314 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSCC[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)CCSC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCSCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCSC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H18N2O2S/c1-10(2,3)4-5-13-6-7(9)8(11)12/h7H,4-6,9H2,1-3H3/p+1/t7-/m0/s1

IUPAC InChI key

DOTVFUARKFIRGC-ZETCQYMHSA-O
ML3

wwPDB Information

Atom count

32 (13 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

LYS

Defined at

2008-02-19

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned