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Summary Geometry Related PDB entries

A1D6O

Summary

Name:	1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
Formula:	C19 H19 N5 O S2
Formal charge:	0
Formula weight:	397.517 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19N5OS2/c1-11-8-13(3)17-16(9-11)27-18(20-17)26-10-14-12(2)6-5-7-15(14)24-19(25)23(4)21-22-24/h5-9H,10H2,1-4H3
InChIKey	InChI	1.06	DOMQTPYVMPYYFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3
SMILES	CACTVS	3.385	CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C)c4n3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N4C(=O)N(N=N4)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N4C(=O)N(N=N4)C

247947

PDB entries from 2026-01-21

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