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Summary Geometry Related PDB entries

A1IAF

Summary

Name:	[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone
Synonyms:	[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}methanone
Formula:	C27 H26 N2 O4 S
Formal charge:	0
Formula weight:	474.571 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-morpholin-4-ylethylamino)phenyl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H26N2O4S/c30-19-7-5-18(6-8-19)27-25(22-10-9-20(31)17-24(22)34-27)26(32)21-3-1-2-4-23(21)28-11-12-29-13-15-33-16-14-29/h1-10,17,28,30-31H,11-16H2
InChIKey	InChI	1.06	RXOCKHFCIVFNLT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5

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