KET

2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID

Created:	1999-07-08
Last modified:	2021-03-01

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2 entries where KET is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	40
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	6

2D diagram of KET

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Chemical Component Summary
Name	2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYLENE)-AMINO]-SUCCINIC ACID
Synonyms	PYRIDOXYLIDENE-ASPARTIC ACID-5-MONOPHOSPHATE
Systematic Name (OpenEye OEToolkits)	2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-1-ium-4-yl]methylideneamino]butanedioic acid
Formula	C₁₂ H₁₆ N₂ O₉ P
Molecular Weight	363.237
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(/N=C/c1c(c[nH+]c(c1O)C)COP(=O)(O)O)C(=O)O
SMILES	CACTVS	3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[CH](CC(O)=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	Cc1[nH+]cc(CO[P](O)(O)=O)c(C=N[C@@H](CC(O)=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(c[nH+]1)COP(=O)(O)O)C=NC(CC(=O)O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C12H15N2O9P/c1-6-11(17)8(4-14-9(12(18)19)2-10(15)16)7(3-13-6)5-23-24(20,21)22/h3-4,9,17H,2,5H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/p+1/b14-4+/t9-/m0/s1
InChIKey	InChI	1.03	OEULMZWKJBFRJF-LPQZUGQSSA-O

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.