AA5

N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE

Created:	2005-04-08
Last modified:	2011-06-04

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3 entries where AA5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	43
Aromatic Bond Count	6

2D diagram of AA5

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Chemical Component Summary
Name	N-[(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXYPHOSPHORANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLENE]METHIONINE
Systematic Name (OpenEye OEToolkits)	(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-4-methylsulfanyl-butanoic acid
Formula	C₁₃ H₁₉ N₂ O₇ P S
Molecular Weight	378.338
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)CCSC
SMILES	CACTVS	3.341	CSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(CCSC)C(=O)O)O
Canonical SMILES	CACTVS	3.341	CSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(c(cn1)COP(=O)(O)O)C=N[C@@H](CCSC)C(=O)O)O
InChI	InChI	1.03	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,11,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-6+/t11-/m0/s1
InChIKey	InChI	1.03	HPCOPQVFKQIVQF-DMSFABOWSA-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.