1JP

D-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide

Created: 2013-02-19
Last modified:  2014-01-01

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count3
Bond Count58
Aromatic Bond Count6
2D diagram of 1JP
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Chemical Component Summary

NameD-gamma-glutamyl-(Z)-N-(carboxymethylidene)-S-[(2R)-2-hydroxy-4-phenylbutyl]-L-cysteinamide
Systematic Name (OpenEye OEToolkits)(2R)-2-azanyl-5-oxidanylidene-5-[[(2R)-1-oxidanylidene-1-[(Z)-(2-oxidanyl-2-oxidanylidene-ethylidene)amino]-3-[(2R)-2-oxidanyl-4-phenyl-butyl]sulfanyl-propan-2-yl]amino]pentanoic acid
FormulaC20 H27 N3 O7 S
Molecular Weight453.509
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(N)CCC(=O)NC(C(=O)/N=C\C(=O)O)CSCC(O)CCc1ccccc1
SMILESCACTVS3.370N[CH](CCC(=O)N[CH](CSC[CH](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCC(CSCC(C(=O)N=CC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical SMILESCACTVS3.370 N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)CCc1ccccc1)C(=O)N=CC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)CC[C@H](CSC[C@@H](C(=O)/N=C\C(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChIInChI1.03 InChI=1S/C20H27N3O7S/c21-15(20(29)30)8-9-17(25)23-16(19(28)22-10-18(26)27)12-31-11-14(24)7-6-13-4-2-1-3-5-13/h1-5,10,14-16,24H,6-9,11-12,21H2,(H,23,25)(H,26,27)(H,29,30)/b22-10-/t14-,15-,16+/m1/s1
InChIKeyInChI1.03 KDFNCYWVNRYFMM-KDRACAPMSA-N