English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1ASE

Summary

Name:	8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one
Synonyms:	obex 5c
Formula:	C24 H25 N O5
Formal charge:	0
Formula weight:	407.459 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(3,4-dihydroquinoline-1(2H)-carbonyl)-7-(2-hydroxyethoxy)-4-propyl-2H-1-benzopyran-2-one
OpenEye OEToolkits	2.0.7	8-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)-7-(2-hydroxyethyloxy)-4-propyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCOc1ccc2c(OC(=O)C=C2CCC)c1C(=O)N1CCCc2ccccc21
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
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34
SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c1ccc(OCCO)c2C(=O)N3CCCc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCO
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1ccc(c2C(=O)N3CCCc4c3cccc4)OCCO

246704

PDB entries from 2025-12-24

PDB statistics

PDBj update info

Contact PDBj

numon