PL6

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid

Created:	2008-09-22
Last modified:	2011-06-04

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4 entries where PL6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	42
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	6

2D diagram of PL6

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Chemical Component Summary
Name	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanedioic acid
Formula	C₁₃ H₁₇ N₂ O₉ P
Molecular Weight	376.256
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CCC(O)=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCC(=O)O)C(=O)O)O
Canonical SMILES	CACTVS	3.341	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](CCC(O)=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\[C@@H](CCC(=O)O)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1
InChIKey	InChI	1.03	ZZRWFCMLYWHYGX-XSFFOXFNSA-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.