PLK

(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID

Created:	2011-05-30
Last modified:	2020-06-05

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1 entries where PLK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	1
Bond Count	50
Aromatic Bond Count	6

2D diagram of PLK

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Chemical Component Summary
Name	(3R)-3-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-METHYLHEXANOIC ACID
Synonyms	R-3-amino-5-methylhexanoicacid-pyridoxal-5p-phosphate
Systematic Name (OpenEye OEToolkits)	(3R)-5-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid
Formula	C₁₅ H₂₅ N₂ O₇ P
Molecular Weight	376.342
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC(C)C
SMILES	CACTVS	3.370	CC(C)C[CH](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CC(C)C)CC(=O)O)O
Canonical SMILES	CACTVS	3.370	CC(C)C[C@H](CC(O)=O)NCc1c(O)c(C)ncc1CO[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@H](CC(C)C)CC(=O)O)O
InChI	InChI	1.03	InChI=1S/C15H25N2O7P/c1-9(2)4-12(5-14(18)19)17-7-13-11(8-24-25(21,22)23)6-16-10(3)15(13)20/h6,9,12,17,20H,4-5,7-8H2,1-3H3,(H,18,19)(H2,21,22,23)/t12-/m1/s1
InChIKey	InChI	1.03	YMKBKDGGJWGJOL-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	56973533

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.