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Summary Geometry Related PDB entries

9OJ

Summary

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

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
OpenEye OEToolkits	2.0.6	4-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
InChI	InChI	1.03	InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
InChIKey	InChI	1.03	GMHLRRHIOCDMQV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
SMILES	CACTVS	3.385	Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C

218500

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