BYG

L-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine

Created: 2009-04-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count3
Bond Count73
Aromatic Bond Count5
2D diagram of BYG
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Chemical Component Summary

NameL-gamma-glutamyl-S-{(4R)-4-[(6-hydroxyhexyl)sulfanyl]-7-nitro-4,5-dihydro-2,1,3-benzoxadiazol-4-yl}-L-cysteinylglycine
Systematic Name (OpenEye OEToolkits)(2S)-2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[[(4R)-4-(6-hydroxyhexylsulfanyl)-7-nitro-5H-2,1,3-benzoxadiazol-4-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
FormulaC22 H32 N6 O10 S2
Molecular Weight604.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1(SCCCCCCO)c2nonc2C(=CC1)[N+]([O-])=O
SMILESCACTVS3.352N[CH](CCC(=O)N[CH](CS[C]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.0C1C=C(c2c(non2)C1(SCCCCCCO)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILESCACTVS3.352 N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(CC=C(c2nonc12)[N+]([O-])=O)SCCCCCCO)C(=O)NCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 C1C=C(c2c(non2)[C@]1(SCCCCCCO)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChIInChI1.03 InChI=1S/C22H32N6O10S2/c23-13(21(34)35)5-6-16(30)25-14(20(33)24-11-17(31)32)12-40-22(39-10-4-2-1-3-9-29)8-7-15(28(36)37)18-19(22)27-38-26-18/h7,13-14,29H,1-6,8-12,23H2,(H,24,33)(H,25,30)(H,31,32)(H,34,35)/t13-,14-,22+/m0/s1
InChIKeyInChI1.03 DZIARIAPFJPVSN-FBJOKTGGSA-N

Related Resource References

Resource NameReference
PubChem 49866735