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- ChemComp-1A2: 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUI... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1A2
NameName: 5-(4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-ylcarbonyl)picolinonitrile

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Chemical information

Composition
Formula: C21H22F2N6O / Number of atoms: 52 / Formula weight: 412.436 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1A2
History
Create componentDec 6, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
CACTVS 3.341CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
OpenEye OEToolkits 1.5.0CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F

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SMILES CANONICAL

CACTVS 3.341CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
OpenEye OEToolkits 1.5.0CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03QCFIRACCCDFXIP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.045-[(4'-amino-1'-ethyl-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-3,4-dihydropyridine-2-carbonitrile
OpenEye OEToolkits 1.5.05-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-yl)carbonyl-3,4-dihydropyridine-2-carbonitrile

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PDB entries

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PDB-3e6t:
Structure of murine INOS oxygenase domain with inhibitor AR-C118901

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