8UX

(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

Created: 2017-09-28
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count3
Bond Count43
Aromatic Bond Count5
2D diagram of 8UX
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Chemical Component Summary

Name(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
Synonymsstaphylopine
Systematic Name (OpenEye OEToolkits)(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid
FormulaC13 H20 N4 O6
Molecular Weight328.321
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.6CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O
Canonical SMILESCACTVS3.385 C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O
InChIInChI1.03 InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1
InChIKeyInChI1.03 WLNNYKMTYVPSDL-UJNFCWOMSA-N

Related Resource References

Resource NameReference
PubChem 132472256