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Summary Geometry Related PDB entries

A1IAK

Summary

Name:	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone
Synonyms:	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][4-(propylamino)phenyl]methanone
Formula:	C24 H21 N O3 S
Formal charge:	0
Formula weight:	403.493 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[4-(propylamino)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H21NO3S/c1-2-13-25-17-7-3-15(4-8-17)23(28)22-20-12-11-19(27)14-21(20)29-24(22)16-5-9-18(26)10-6-16/h3-12,14,25-27H,2,13H2,1H3
InChIKey	InChI	1.06	GIGLPXYZZURWTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES	CACTVS	3.385	CCCNc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCNc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	2.0.7	CCCNc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O

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