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

0UC

Summary

Name:	4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
Formula:	C14 H6 Br Cl2 F N2 O4 S
Formal charge:	0
Formula weight:	468.082 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-bromo-3-[5-(3,5-dichloro-4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzenesulfonyl fluoride
OpenEye OEToolkits	1.7.6	3-[5-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1,3,4-oxadiazol-2-yl]-4-bromanyl-benzenesulfonyl fluoride

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FS(=O)(=O)c3ccc(Br)c(c1nnc(o1)c2cc(Cl)c(O)c(Cl)c2)c3
InChI	InChI	1.03	InChI=1S/C14H6BrCl2FN2O4S/c15-9-2-1-7(25(18,22)23)5-8(9)14-20-19-13(24-14)6-3-10(16)12(21)11(17)4-6/h1-5,21H
InChIKey	InChI	1.03	KMBWJLSUKYOSGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
SMILES	CACTVS	3.370	Oc1c(Cl)cc(cc1Cl)c2oc(nn2)c3cc(ccc3Br)[S](F)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(cc1S(=O)(=O)F)c2nnc(o2)c3cc(c(c(c3)Cl)O)Cl)Br

222415

数据于2024-07-10公开中

PDB statistics

PDBj update info

Contact PDBj

numon