Chemical Components in the PDB

pdbe.org/chem
spacer

CML : Summary

Code

CML

One-letter code

C

Molecule name

(2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanedioic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]sulfanylbutanedioic acid

Formula

C7 H11 N O6 S

Formal charge

0

Molecular weight

237.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CSC(C(=O)O)CC(=O)O
SMILES CACTVS 3.341 N[CH](CS[CH](CC(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.341 N[C@@H](CS[C@@H](CC(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H](C(=O)O)SC[C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)/t3-,4-/m0/s1

IUPAC InChI key

XPKKFTKCRVIDAG-IMJSIDKUSA-N
CML

wwPDB Information

Atom count

26 (15 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2007-10-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned