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Summary Geometry Related PDB entries

UME

Summary

Name:	N-ethyl-2-(1-methyl-1H-1,2,3-triazol-4-yl)-6-(1-phenylethyl)isonicotinamide
Synonyms:	~{N}-ethyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(1-phenylethyl)pyridine-4-carboxamide
Formula:	C19 H21 N5 O
Formal charge:	0
Formula weight:	335.403 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-ethyl-2-(1-methyl-1,2,3-triazol-4-yl)-6-(1-phenylethyl)pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H21N5O/c1-4-20-19(25)15-10-16(13(2)14-8-6-5-7-9-14)21-17(11-15)18-12-24(3)23-22-18/h5-13H,4H2,1-3H3,(H,20,25)/t13-/m0/s1
InChIKey	InChI	1.03	LOEKXZDIARTPMM-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[C@@H](C)c3ccccc3
SMILES	CACTVS	3.385	CCNC(=O)c1cc(nc(c1)c2cn(C)nn2)[CH](C)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCNC(=O)c1cc(nc(c1)C(C)c2ccccc2)c3cn(nn3)C
SMILES	OpenEye OEToolkits	2.0.7	CCNC(=O)c1cc(nc(c1)C(C)c2ccccc2)c3cn(nn3)C

223790

건을2024-08-14부터공개중

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