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

BZ8

Summary

Name:	4-CHLORO-6-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL BENZENE-1,3-DIOL
Formula:	C16 H13 Cl N2 O3 S
Formal charge:	0
Formula weight:	348.804 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.2	4-chloranyl-6-[5-(4-ethoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3c(O)cc(O)c(c1nnsc1c2ccc(OCC)cc2)c3
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
SMILES	CACTVS	3.370	CCOc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
InChI	InChI	1.03	InChI=1S/C16H13ClN2O3S/c1-2-22-10-5-3-9(4-6-10)16-15(18-19-23-16)11-7-12(17)14(21)8-13(11)20/h3-8,20-21H,2H2,1H3
InChIKey	InChI	1.03	RFRZSMIYYCXYNL-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

PDB statistics

PDBj update info

Contact PDBj

numon