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Summary Geometry Related PDB entries

M4R

Summary

Name:	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
Formula:	C22 H24 N4 O
Formal charge:	0
Formula weight:	360.452 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-[(2R)-2-(methylamino)propyl]benzonitrile
OpenEye OEToolkits	2.0.6	3-[(2-azanyl-4-methyl-quinolin-7-yl)methoxy]-5-[(2~{R})-2-(methylamino)propyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C
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-/m1/s1
InChIKey	InChI	1.03	PUGNZMCPLRURSU-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES	CACTVS	3.385	CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@@H](C)NC)N
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N

223532

PDB entries from 2024-08-07

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