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Summary Geometry Related PDB entries

K0N

Summary

Name:	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide
Formula:	C17 H18 N4 O3 S
Formal charge:	0
Formula weight:	358.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(~{E})-~{N}-(5-~{tert}-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C17H18N4O3S/c1-17(2,3)15-20-21-16(25-15)19-14(23)11(9-18)7-10-5-6-12(22)13(8-10)24-4/h5-8,22H,1-4H3,(H,19,21,23)/b11-7+
InChIKey	InChI	1.03	QETDAIRBSSGKBC-YRNVUSSQSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1O)\C=C(/C#N)C(=O)Nc2sc(nn2)C(C)(C)C
SMILES	CACTVS	3.385	COc1cc(ccc1O)C=C(C#N)C(=O)Nc2sc(nn2)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nnc(s1)NC(=O)/C(=C/c2ccc(c(c2)OC)O)/C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1nnc(s1)NC(=O)C(=Cc2ccc(c(c2)OC)O)C#N

222415

PDB entries from 2024-07-10

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