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Summary Geometry Related PDB entries

A1ASD

Summary

Name:	8-(3,4-dihydroquinoline-1(2H)-carbonyl)-5,7-dimethoxy-4-propyl-2H-1-benzopyran-2-one
Synonyms:	BNS22
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)-5,7-dimethoxy-4-propyl-2H-1-benzopyran-2-one
OpenEye OEToolkits	2.0.7	8-(3,4-dihydro-2~{H}-quinolin-1-ylcarbonyl)-5,7-dimethoxy-4-propyl-chromen-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(OC)c(c2OC(=O)C=C(CCC)c21)C(=O)N1CCCc2ccccc21
InChI	InChI	1.06	InChI=1S/C24H25NO5/c1-4-8-16-13-20(26)30-23-21(16)18(28-2)14-19(29-3)22(23)24(27)25-12-7-10-15-9-5-6-11-17(15)25/h5-6,9,11,13-14H,4,7-8,10,12H2,1-3H3
InChIKey	InChI	1.06	LRPUQCTZOSTSGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCC1=CC(=O)Oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12
SMILES	CACTVS	3.385	CCCC1=CC(=O)Oc2c(C(=O)N3CCCc4ccccc34)c(OC)cc(OC)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1c(cc(c2C(=O)N3CCCc4c3cccc4)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CCCC1=CC(=O)Oc2c1c(cc(c2C(=O)N3CCCc4c3cccc4)OC)OC

250059

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