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Summary Geometry Related PDB entries

8F7

Summary

Name:	3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
Formula:	C21 H22 N4
Formal charge:	0
Formula weight:	330.426 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[2-(2-amino-4-methylquinolin-7-yl)ethyl]-5-[(methylamino)methyl]benzonitrile
OpenEye OEToolkits	2.0.6	3-[2-(2-azanyl-4-methyl-quinolin-7-yl)ethyl]-5-(methylaminomethyl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(CNC)cc(c1)CCc2cc3c(cc2)c(cc(N)n3)C
InChI	InChI	1.03	InChI=1S/C21H22N4/c1-14-7-21(23)25-20-11-15(5-6-19(14)20)3-4-16-8-17(12-22)10-18(9-16)13-24-2/h5-11,24H,3-4,13H2,1-2H3,(H2,23,25)
InChIKey	InChI	1.03	RWCOIXDPXHFMEG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES	CACTVS	3.385	CNCc1cc(CCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)CCc3cc(cc(c3)C#N)CNC)N

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