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Summary Geometry Related PDB entries

X1H

Summary

Name:	[6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
Formula:	C22 H16 O4 S
Formal charge:	0
Formula weight:	376.425 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl](4-methoxyphenyl)methanone
OpenEye OEToolkits	1.6.1	[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-(4-methoxyphenyl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c4ccc(OC)cc4
SMILES_CANONICAL	CACTVS	3.352	COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES	CACTVS	3.352	COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
SMILES	OpenEye OEToolkits	1.6.1	COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O
InChI	InChI	1.03	InChI=1S/C22H16O4S/c1-26-17-9-4-13(5-10-17)21(25)20-18-11-8-16(24)12-19(18)27-22(20)14-2-6-15(23)7-3-14/h2-12,23-24H,1H3
InChIKey	InChI	1.03	PYIMIJKXPOXOFJ-UHFFFAOYSA-N

218853

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