1A2

5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

Created:	2005-12-06
Last modified:	2011-06-04

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1 entries where 1A2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	6

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Chemical Component Summary
Name	5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
Systematic Name (OpenEye OEToolkits)	5-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-yl)carbonyl-3,4-dihydropyridine-2-carbonitrile
Formula	C₂₁ H₂₂ F₂ N₆ O
Molecular Weight	412.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
SMILES	CACTVS	3.341	CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
SMILES	OpenEye OEToolkits	1.5.0	CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
Canonical SMILES	CACTVS	3.341	CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
InChI	InChI	1.03	InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
InChIKey	InChI	1.03	QCFIRACCCDFXIP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB06879
Name	5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE
Groups	experimental
Synonyms	5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, inducible	MACPWKFLFKTKFHQYAMNGEKDINNNVEKAPCATSSPVTQDDLQYHNLS...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682