8FD

3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile

Created:	2017-02-02
Last modified:	2017-05-03

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5 entries where 8FD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	53
Aromatic Bond Count	17

2D diagram of 8FD

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Chemical Component Summary
Name	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2S)-2-(methylamino)propyl]benzonitrile
Systematic Name (OpenEye OEToolkits)	3-[(2-azanyl-4-methyl-quinolin-7-yl)methoxy]-5-[(2~{S})-2-(methylamino)propyl]benzenecarbonitrile
Formula	C₂₂ H₂₄ N₄ O
Molecular Weight	360.452
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
SMILES	CACTVS	3.385	CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N
Canonical SMILES	CACTVS	3.385	CN[C@@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@H](C)NC)N
InChI	InChI	1.03	InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1
InChIKey	InChI	1.03	PUGNZMCPLRURSU-HNNXBMFYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4105240
PubChem	124136901
ChEMBL	CHEMBL4105240

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.