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Summary Geometry Related PDB entries

6I3

Summary

Name:	2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
Formula:	C20 H22 N4 O4 S
Formal charge:	0
Formula weight:	414.478 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(1-methylbenzimidazol-2-yl)sulfanyl-~{N}-[(~{E})-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H22N4O4S/c1-24-15-8-6-5-7-14(15)22-20(24)29-12-17(25)23-21-11-13-9-10-16(26-2)19(28-4)18(13)27-3/h5-11H,12H2,1-4H3,(H,23,25)/b21-11+
InChIKey	InChI	1.03	CKRLLWUTMXLHQI-SRZZPIQSSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
SMILES	CACTVS	3.385	COc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2nc1SCC(=O)N/N=C/c3ccc(c(c3OC)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccccc2nc1SCC(=O)NN=Cc3ccc(c(c3OC)OC)OC

225946

PDB entries from 2024-10-09

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