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Summary Geometry Related PDB entries

A1IAD

Summary

Name:	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone
Synonyms:	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone
Formula:	C25 H23 N O3 S
Formal charge:	0
Formula weight:	417.52 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H23NO3S/c1-15(2)14-26-21-6-4-3-5-19(21)24(29)23-20-12-11-18(28)13-22(20)30-25(23)16-7-9-17(27)10-8-16/h3-13,15,26-28H,14H2,1-2H3
InChIKey	InChI	1.06	LHXIHNYBKAUCPW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES	CACTVS	3.385	CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O

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