K9E

[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate

Created:	2022-09-13
Last modified:	2023-07-19

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2 entries where K9E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	6

2D diagram of K9E

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Chemical Component Summary
Name	[4-[[[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]amino]methyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Systematic Name (OpenEye OEToolkits)	[4-[(~{E})-[2-(hydroxymethyl)-1,3-bis(oxidanyl)propan-2-yl]iminomethyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula	C₁₂ H₁₉ N₂ O₈ P
Molecular Weight	350.262
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CO)(CO)CO)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=NC(CO)(CO)CO)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/C(CO)(CO)CO)O
InChI	InChI	1.06	InChI=1S/C12H19N2O8P/c1-8-11(18)10(3-14-12(5-15,6-16)7-17)9(2-13-8)4-22-23(19,20)21/h2-3,15-18H,4-7H2,1H3,(H2,19,20,21)/b14-3+
InChIKey	InChI	1.06	GKGTZXISICTHPS-LZWSPWQCSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.