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Summary Geometry Related PDB entries

5G2

Summary

Name:	3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
Formula:	C16 H10 Cl2 O4 S
Formal charge:	0
Formula weight:	369.219 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-bis(2-chloro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits	2.0.4	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C=1S(C=C(C=1c2c(Cl)cc(O)cc2)c3c(Cl)cc(O)cc3)(=O)=O
InChI	InChI	1.03	InChI=1S/C16H10Cl2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
InChIKey	InChI	1.03	YAJJGZGGQSGJNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
SMILES	CACTVS	3.385	Oc1ccc(c(Cl)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O
SMILES	OpenEye OEToolkits	2.0.4	c1cc(c(cc1O)Cl)C2=CS(=O)(=O)C=C2c3ccc(cc3Cl)O

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