5AU

Di-glutathione-PhenylArsine

Created: 2015-08-31
Last modified:  2016-10-26

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Chemical Details

Formal Charge0
Atom Count84
Chiral Atom Count4
Bond Count84
Aromatic Bond Count6
2D diagram of 5AU
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Chemical Component Summary

NameDi-glutathione-PhenylArsine
Systematic Name (OpenEye OEToolkits)(2S)-2-azanyl-5-[[(2R)-3-[[(2R)-2-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-phenyl-arsanyl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC26 H37 As N6 O12 S2
Molecular Weight764.657
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01NC(CCC(NC(CS[As](SCC(NC(=O)CCC(C(O)=O)N)C(=O)NCC(O)=O)c1ccccc1)C(NCC(O)=O)=O)=O)C(O)=O
SMILESCACTVS3.385N[CH](CCC(=O)N[CH](CS[As](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)[As](SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILESCACTVS3.385 N[C@@H](CCC(=O)N[C@@H](CS[As@@](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)[As](SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChIInChI1.03 InChI=1S/C26H37AsN6O12S2/c28-15(25(42)43)6-8-19(34)32-17(23(40)30-10-21(36)37)12-46-27(14-4-2-1-3-5-14)47-13-18(24(41)31-11-22(38)39)33-20(35)9-7-16(29)26(44)45/h1-5,15-18H,6-13,28-29H2,(H,30,40)(H,31,41)(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t15-,16-,17-,18-/m0/s1
InChIKeyInChI1.03 PIQQHKNUDQAGPN-XSLAGTTESA-N

Related Resource References

Resource NameReference
PubChem 122197554