2LM

(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid

Created:	2010-03-03
Last modified:	2011-06-04

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2 entries where 2LM is found as a standalone ligand

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

2D diagram of 2LM

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Chemical Component Summary
Name	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-4-(methylsulfanyl)butanoic acid
Systematic Name (OpenEye OEToolkits)	(2E)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]-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	12.01	O=C(O)/C(=N/Cc1c(cnc(c1O)C)COP(=O)(O)O)CCSC
SMILES	CACTVS	3.370	CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CCSC)C(=O)O)O
Canonical SMILES	CACTVS	3.370	CSCCC(=NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\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/h5,16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/b15-11+
InChIKey	InChI	1.03	RNHGWTJOZCEIDD-RVDMUPIBSA-N

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