English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

7ER

Summary

Name:	3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
Formula:	C16 H10 F2 O4 S
Formal charge:	0
Formula weight:	336.31 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,4-bis(2-fluoro-4-hydroxyphenyl)-1H-1lambda~6~-thiophene-1,1-dione
OpenEye OEToolkits	2.0.6	3-fluoranyl-4-[4-(2-fluoranyl-4-oxidanyl-phenyl)-1,1-bis(oxidanylidene)thiophen-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(O)ccc1C2=CS(=O)(=O)C=C2c3c(cc(O)cc3)F
InChI	InChI	1.03	InChI=1S/C16H10F2O4S/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	NSLCRKQKPFUSRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3F
SMILES	CACTVS	3.385	Oc1ccc(c(F)c1)C2=C[S](=O)(=O)C=C2c3ccc(O)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)F)C2=CS(=O)(=O)C=C2c3ccc(cc3F)O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1O)F)C2=CS(=O)(=O)C=C2c3ccc(cc3F)O

223166

數據於2024-07-31公開中

PDB statistics

PDBj update info

Contact PDBj

numon