WT4

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

Created: 2013-01-25
Last modified:  2013-03-20

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count3
Bond Count49
Aromatic Bond Count0
2D diagram of WT4
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Chemical Component Summary

NameN-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
Systematic Name (OpenEye OEToolkits)(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
FormulaC14 H25 N3 O6 S2
Molecular Weight395.495
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
SMILESCACTVS3.370CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
Canonical SMILESCACTVS3.370 CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N
InChIInChI1.03 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
InChIKeyInChI1.03 QPRNCXQXRPJRSM-LPEHRKFASA-N

Related Resource References

Resource NameReference
PubChem 71295745