YAR

(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid

Created:	2023-11-29
Last modified:	2023-12-13

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1 entries where YAR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	0

2D diagram of YAR

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Chemical Component Summary
Name	(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{E})-4-ethylsulfanyl-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-butanoic acid
Formula	C₁₄ H₂₁ N₂ O₇ P S
Molecular Weight	392.365
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C(\CCSCC)=N\C=C1/C(O)=C(C)NC=C1COP(=O)(O)O
SMILES	CACTVS	3.385	CCSCCC(=NC=C1C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCSCCC(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)C(=O)O
Canonical SMILES	CACTVS	3.385	CCSCCC(=N\C=C1/C(=C(C)NC=C1CO[P](O)(O)=O)O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCSCC/C(=N\C=C/1\C(=CNC(=C1O)C)COP(=O)(O)O)/C(=O)O
InChI	InChI	1.06	InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
InChIKey	InChI	1.06	BRPPVXUZMWRMGM-YAHQYOFBSA-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.