Chemical Components in the PDB

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WT4 : Summary

Code

WT4

One-letter code

X

Molecule name

N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-6-[[(2S)-1-[[(2S)-3-methylsulfanyl-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-4-sulfanyl-butan-2-yl]amino]-6-oxidanylidene-hexanoic acid

Formula

C14 H25 N3 O6 S2

Formal charge

0

Molecular weight

395.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
SMILES CACTVS 3.370 CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
Canonical SMILES CACTVS 3.370 CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1

IUPAC InChI key

QPRNCXQXRPJRSM-LPEHRKFASA-N

Has sub-components

UN1 , HCS , 060
WT4

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

2013-01-25

Last modified at

2013-03-15

Status

Released

Obsoleted

Not Assigned