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Summary Geometry Related PDB entries

YI0

Summary

Name:	4-CHLORO-6-[5-(4-METHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]BENZENE-1,3-DIOL
Formula:	C15 H11 Cl N2 O3 S
Formal charge:	0
Formula weight:	334.777 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-6-[5-(4-methoxyphenyl)-1,2,3-thiadiazol-4-yl]benzene-1,3-diol
OpenEye OEToolkits	1.7.2	4-chloranyl-6-[5-(4-methoxyphenyl)-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(OC)cc2)c3
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
SMILES	CACTVS	3.370	COc1ccc(cc1)c2snnc2c3cc(Cl)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
SMILES	OpenEye OEToolkits	1.7.2	COc1ccc(cc1)c2c(nns2)c3cc(c(cc3O)O)Cl
InChI	InChI	1.03	InChI=1S/C15H11ClN2O3S/c1-21-9-4-2-8(3-5-9)15-14(17-18-22-15)10-6-11(16)13(20)7-12(10)19/h2-7,19-20H,1H3
InChIKey	InChI	1.03	FHKZHOZHULTQJI-UHFFFAOYSA-N

222415

数据于2024-07-10公开中

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