ZAI

(2~{S})-2-azanyl-6-[[(~{R})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]methyl]amino]hexanoic acid

Created: 2022-07-05
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count3
Bond Count61
Aromatic Bond Count6
2D diagram of ZAI
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Chemical Component Summary

Name(2~{S})-2-azanyl-6-[[(~{R})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]methyl]amino]hexanoic acid
Systematic Name (OpenEye OEToolkits)(2~{S})-2-azanyl-6-[[(~{R})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-[[(2~{S})-1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]methyl]amino]hexanoic acid
FormulaC17 H29 N4 O9 P S
Molecular Weight496.472
TypePEPTIDE LINKING

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C(O)=O)N[CH](CS)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C(NCCCCC(C(=O)O)N)NC(CS)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c([C@H](NCCCC[C@H](N)C(O)=O)N[C@H](CS)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)[C@H](NCCCC[C@@H](C(=O)O)N)N[C@H](CS)C(=O)O)O
InChIInChI1.06 InChI=1S/C17H29N4O9PS/c1-9-14(22)13(10(6-20-9)7-30-31(27,28)29)15(21-12(8-32)17(25)26)19-5-3-2-4-11(18)16(23)24/h6,11-12,15,19,21-22,32H,2-5,7-8,18H2,1H3,(H,23,24)(H,25,26)(H2,27,28,29)/t11-,12+,15+/m0/s1
InChIKeyInChI1.06 ZOOIRKLCYJDYSX-YWPYICTPSA-N

Related Resource References

Resource NameReference
PubChem 168451759