9OJ

4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile

Created:	2017-05-23
Last modified:	2017-08-16

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4 entries where 9OJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	17

2D diagram of 9OJ

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Chemical Component Summary
Name	4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
Systematic Name (OpenEye OEToolkits)	4-[2-[(2-azanyl-4-methyl-quinolin-7-yl)methylamino]ethyl]-2-methyl-benzenecarbonitrile
Formula	C₂₁ H₂₂ N₄
Molecular Weight	330.426
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
SMILES	CACTVS	3.385	Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)N)C
Canonical SMILES	CACTVS	3.385	Cc1cc(CCNCc2ccc3c(C)cc(N)nc3c2)ccc1C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccc1C#N)CCNCc2ccc3c(cc(nc3c2)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

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4092027
PubChem	121250406
ChEMBL	CHEMBL4092027

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.