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Summary Geometry Related PDB entries

Q60

Summary

Name:	N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea
Formula:	C19 H22 N6 O
Formal charge:	0
Formula weight:	350.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N'-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]-N-(2-phenylethyl)-N-[(pyridin-3-yl)methyl]urea
OpenEye OEToolkits	2.0.7	3-[(1-methyl-1,2,3-triazol-4-yl)methyl]-1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(CNC(=O)N(Cc2cccnc2)CCc2ccccc2)nn1
InChI	InChI	1.06	InChI=1S/C19H22N6O/c1-24-15-18(22-23-24)13-21-19(26)25(14-17-8-5-10-20-12-17)11-9-16-6-3-2-4-7-16/h2-8,10,12,15H,9,11,13-14H2,1H3,(H,21,26)
InChIKey	InChI	1.06	MVIBTDJAVWEOEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1
SMILES	CACTVS	3.385	Cn1cc(CNC(=O)N(CCc2ccccc2)Cc3cccnc3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc3
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(nn1)CNC(=O)N(CCc2ccccc2)Cc3cccnc3

221716

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