A1L40

(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic acid

Created:	2024-10-15
Last modified:	2025-07-16

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1 entries where A1L40 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	1
Bond Count	35
Aromatic Bond Count	6

2D diagram of A1L40

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Chemical Component Summary
Name	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanylidene-propanoic acid
Formula	C₁₁ H₁₃ N₂ O₈ P
Molecular Weight	332.203
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](C=O)C(O)=O)c1O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(C=O)C(=O)O)O
Canonical SMILES	CACTVS	3.385	Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](C=O)C(O)=O)c1O
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](C=O)C(=O)O)O
InChI	InChI	1.06	InChI=1S/C11H13N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1
InChIKey	InChI	1.06	GAMDABAFAVQUPR-BIMOUXMDSA-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.