A1ASE

8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one

Created:	2024-05-16
Last modified:	2025-06-25

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2 entries where A1ASE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	58
Aromatic Bond Count	12

2D diagram of A1ASE

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Chemical Component Summary
Name	8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one
Synonyms	obex 5c
Systematic Name (OpenEye OEToolkits)	8-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)-7-(2-hydroxyethyloxy)-4-propyl-chromen-2-one
Formula	C₂₄ H₂₅ N O₅
Molecular Weight	407.459
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCO
Canonical SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCO
InChI	InChI	1.06	InChI=1S/C24H25NO5/c1-2-6-17-15-21(27)30-23-18(17)10-11-20(29-14-13-26)22(23)24(28)25-12-5-8-16-7-3-4-9-19(16)25/h3-4,7,9-11,15,26H,2,5-6,8,12-14H2,1H3
InChIKey	InChI	1.06	HGTXNVIQKNDWLH-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.