YAE

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

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

Find Related PDB Entry
1 entries where YAE is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	6

2D diagram of YAE

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
Systematic Name (OpenEye OEToolkits)	(2~{S})-4-ethylsulfanyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]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	Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O
SMILES	CACTVS	3.385	CCSCC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCSCCC(C(=O)O)N=Cc1c(cnc(c1O)C)COP(=O)(O)O
Canonical SMILES	CACTVS	3.385	CCSCC[C@H](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCSCC[C@@H](C(=O)O)/N=C/c1c(cnc(c1O)C)COP(=O)(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/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)
InChIKey	InChI	1.06	OMGMVELSRDRWBU-UHFFFAOYSA-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.