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Summary Geometry Related PDB entries

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Summary

Name:	~{N}-methyl-3-[[6-(2-methylpyrazol-3-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide
Formula:	C22 H20 N4 O2
Formal charge:	0
Formula weight:	372.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-methyl-3-[[6-(2-methylpyrazol-3-yl)-1-oxidanylidene-isoquinolin-2-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H20N4O2/c1-23-21(27)18-5-3-4-15(12-18)14-26-11-9-16-13-17(6-7-19(16)22(26)28)20-8-10-24-25(20)2/h3-13H,14H2,1-2H3,(H,23,27)
InChIKey	InChI	1.06	MWHJTNPZZGOHMN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4ccnn4C)c1
SMILES	CACTVS	3.385	CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4ccnn4C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4ccnn4C
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4ccnn4C

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