A1A5F

(2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

Created:	2024-09-09
Last modified:	2025-06-11

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1 entries where A1A5F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	46
Aromatic Bond Count	11

2D diagram of A1A5F

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Chemical Component Summary
Name	(2S)-6-methyl-N-[(4S)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2~{S})-6-methyl-~{N}-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3,4-dihydro-2~{H}-chromene-2-carboxamide
Formula	C₁₇ H₂₀ N₄ O₂
Molecular Weight	312.366
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc2OC(CCc2c1)C(=O)Nc1nnc2CCCCn21
SMILES	CACTVS	3.385	Cc1ccc2O[CH](CCc2c1)C(=O)Nc3nnc4CCCCn34
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)CCC(O2)C(=O)Nc3nnc4n3CCCC4
Canonical SMILES	CACTVS	3.385	Cc1ccc2O[C@@H](CCc2c1)C(=O)Nc3nnc4CCCCn34
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)CC[C@H](O2)C(=O)Nc3nnc4n3CCCC4
InChI	InChI	1.06	InChI=1S/C17H20N4O2/c1-11-5-7-13-12(10-11)6-8-14(23-13)16(22)18-17-20-19-15-4-2-3-9-21(15)17/h5,7,10,14H,2-4,6,8-9H2,1H3,(H,18,20,22)/t14-/m0/s1
InChIKey	InChI	1.06	YDEWJBKIEUSXQZ-AWEZNQCLSA-N

Related Resource References

Resource Name	Reference
PubChem	124742579

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.