Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M2W : Summary

Code

M2W

One-letter code

X

Molecule name

DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-O-METHYL-D-THREONINE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-O-methyl-D-threonine
OpenEye OEToolkits 1.9.2 (2S)-2-azanyl-6-[[(2R)-1-[[(2R,3S)-3-methoxy-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid

Formula

C14 H25 N3 O7 S

Formal charge

0

Molecular weight

379.429 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)C(OC)C)C(NC(=O)CCCC(C(=O)O)N)CS
SMILES CACTVS 3.385 CO[CH](C)[CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C(C(=O)O)NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)OC
Canonical SMILES CACTVS 3.385 CO[C@@H](C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N)OC

IUPAC InChI

InChI=1S/C14H25N3O7S/c1-7(24-2)11(14(22)23)17-12(19)9(6-25)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,25H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t7-,8-,9-,11+/m0/s1

IUPAC InChI key

LVCFAJQOVSJZGP-FTYOSLGDSA-N

Has sub-components

 CYS
M2W

wwPDB Information

Atom count

50 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-03

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned