CKT

Cys-ketimine

Created:2019-02-18
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count37
Chiral Atom Count0
Bond Count37
Aromatic Bond Count6
2D diagram of CKT

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Chemical Component Summary

NameCys-ketimine
Synonyms(2Z)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-3-sulfanylpropanoic acid
Systematic Name (OpenEye OEToolkits)(2~{Z})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-3-sulfanyl-propanoic acid
FormulaC11 H15 N2 O7 P S
Molecular Weight350.285
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1c(c(c(cn1)COP(O)(=O)O)C\N=C(\C(O)=O)CS)O
SMILESCACTVS3.385Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CS)C(=O)O)O
Canonical SMILESCACTVS3.385 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CS)C(O)=O)c1O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS)/C(=O)O)O
InChIInChI1.03 InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-9+
InChIKeyInChI1.03 KPYIACOPTFGBII-UKTHLTGXSA-N