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Summary Geometry Related PDB entries

7G5

Summary

Name:	3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
Formula:	C16 H14 O4 S
Formal charge:	0
Formula weight:	302.345 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-bis(4-hydroxyphenyl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits	2.0.6	4-[4-(4-hydroxyphenyl)-1,1-bis(oxidanylidene)-2,5-dihydrothiophen-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(O)ccc1C=2CS(CC=2c3ccc(cc3)O)(=O)=O
InChI	InChI	1.03	InChI=1S/C16H14O4S/c17-13-5-1-11(2-6-13)15-9-21(19,20)10-16(15)12-3-7-14(18)8-4-12/h1-8,17-18H,9-10H2
InChIKey	InChI	1.03	WTIPNJGTHSVJRN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(O)cc3
SMILES	CACTVS	3.385	Oc1ccc(cc1)C2=C(C[S](=O)(=O)C2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C(CS(=O)(=O)C2)c3ccc(cc3)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C2=C(CS(=O)(=O)C2)c3ccc(cc3)O)O

248335

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