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Summary Geometry Related PDB entries

NKF

Summary

Name:	2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
Formula:	C22 H24 N6 O
Formal charge:	0
Formula weight:	388.466 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile
OpenEye OEToolkits	2.0.7	2-methyl-3-[(1~{R})-1-[(4-methyl-7-morpholin-4-yl-pyrido[3,4-d]pyridazin-1-yl)amino]ethyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1
InChIKey	InChI	1.03	ILPWEAHQRAWJIU-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
SMILES	CACTVS	3.385	C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N

223532

건을2024-08-07부터공개중

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