KKX

(2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid

Created:2022-09-27
Last modified:  2023-02-22

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count3
Bond Count59
Aromatic Bond Count6
2D diagram of KKX

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid
SynonymsPLP-(5S,6S)-N2-acetyl-DADH
Systematic Name (OpenEye OEToolkits)(2~{S},5~{S},6~{S})-2-acetamido-6-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-5,7-bis(oxidanyl)heptanoic acid
FormulaC17 H28 N3 O10 P
Molecular Weight465.392
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(=O)N[CH](CC[CH](O)[CH](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILESOpenEye OEToolkits2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CO)C(CCC(C(=O)O)NC(=O)C)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H](CC[C@H](O)[C@H](CO)NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CO)[C@H](CC[C@@H](C(=O)O)NC(=O)C)O)O
InChIInChI1.06 InChI=1S/C17H28N3O10P/c1-9-16(24)12(11(5-18-9)8-30-31(27,28)29)6-19-14(7-21)15(23)4-3-13(17(25)26)20-10(2)22/h5,13-15,19,21,23-24H,3-4,6-8H2,1-2H3,(H,20,22)(H,25,26)(H2,27,28,29)/t13-,14-,15-/m0/s1
InChIKeyInChI1.06 FNGADGGFBAIBRP-KKUMJFAQSA-N

Related Resource References

Resource NameReference
PubChem 166625063