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Summary Geometry Related PDB entries

6QM

Summary

Name:	4-[5-(4-ETHOXYPHENYL)-1,2,3-THIADIAZOL-4-YL]-6-ETHYLBENZENE-1,3-DIOL
Formula:	C18 H18 N2 O3 S
Formal charge:	0
Formula weight:	342.412 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nsc(c1c2c(O)cc(O)c(c2)CC)c3ccc(OCC)cc3
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
SMILES	CACTVS	3.370	CCOc1ccc(cc1)c2snnc2c3cc(CC)c(O)cc3O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
SMILES	OpenEye OEToolkits	1.7.2	CCc1cc(c(cc1O)O)c2c(snn2)c3ccc(cc3)OCC
InChI	InChI	1.03	InChI=1S/C18H18N2O3S/c1-3-11-9-14(16(22)10-15(11)21)17-18(24-20-19-17)12-5-7-13(8-6-12)23-4-2/h5-10,21-22H,3-4H2,1-2H3
InChIKey	InChI	1.03	DUXCVYIPXRRATG-UHFFFAOYSA-N

223532

건을2024-08-07부터공개중

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