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Summary Geometry Related PDB entries

8PV

Summary

Name:	N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
Formula:	C22 H20 N6 O
Formal charge:	0
Formula weight:	384.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-benzyl-3-({[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
OpenEye OEToolkits	2.0.6	~{N}-(phenylmethyl)-3-[(5-pyridin-4-yl-4~{H}-1,2,4-triazol-3-yl)methylamino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(Cc1ccccc1)C(=O)c2cccc(c2)NCc4nc(c3ccncc3)nn4
InChI	InChI	1.03	InChI=1S/C22H20N6O/c29-22(25-14-16-5-2-1-3-6-16)18-7-4-8-19(13-18)24-15-20-26-21(28-27-20)17-9-11-23-12-10-17/h1-13,24H,14-15H2,(H,25,29)(H,26,27,28)
InChIKey	InChI	1.03	XWJOKKXDMHSILW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
SMILES	CACTVS	3.385	O=C(NCc1ccccc1)c2cccc(NCc3[nH]c(nn3)c4ccncc4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)CNC(=O)c2cccc(c2)NCc3[nH]c(nn3)c4ccncc4

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