A1LYF

(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione

Created:	2024-02-16
Last modified:	2025-02-05

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1 entries where A1LYF is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	1
Bond Count	32
Aromatic Bond Count	5

2D diagram of A1LYF

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Chemical Component Summary
Name	(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
Systematic Name (OpenEye OEToolkits)	(3~{Z},6~{S})-3-(1~{H}-imidazol-4-ylmethylidene)-6-propan-2-yl-piperazine-2,5-dione
Formula	C₁₁ H₁₄ N₄ O₂
Molecular Weight	234.254
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(C)[CH]1NC(=O)C(NC1=O)=Cc2c[nH]cn2
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C1C(=O)NC(=Cc2c[nH]cn2)C(=O)N1
Canonical SMILES	CACTVS	3.385	CC(C)[C@@H]1NC(=O)\C(NC1=O)=C\c2c[nH]cn2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)[C@H]1C(=O)N/C(=C\c2c[nH]cn2)/C(=O)N1
InChI	InChI	1.06	InChI=1S/C11H14N4O2/c1-6(2)9-11(17)14-8(10(16)15-9)3-7-4-12-5-13-7/h3-6,9H,1-2H3,(H,12,13)(H,14,17)(H,15,16)/b8-3-/t9-/m0/s1
InChIKey	InChI	1.06	VFDJEJCELMPUBS-CHDHTGKKSA-N

Related Resource References

Resource Name	Reference
PubChem	101794596
ChEBI	CHEBI:218800

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.