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- ChemComp-6AJ: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6AJ
NameName: 2-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile

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Chemical information

Composition
Formula: C21H21FN8O2 / Number of atoms: 53 / Formula weight: 436.442 / Formal charge: 0
Others

5i7u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6AJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I7U
History
Create componentFeb 26, 2016
Initial releaseJun 8, 2016
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 12.01c1(c(ccc(c1)F)C#N)Cn4c3C(N2C(N(C(=O)C2)C)=Nc3nc4N5CC(CCC5)N)=O
CACTVS 3.385CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[CH](N)C5
OpenEye OEToolkits 2.0.4CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCCC(C4)N)Cc5cc(ccc5C#N)F)C2=O

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SMILES CANONICAL

CACTVS 3.385CN1C(=O)CN2C(=O)c3n(Cc4cc(F)ccc4C#N)c(nc3N=C12)N5CCC[C@@H](N)C5
OpenEye OEToolkits 2.0.4CN1C(=O)CN2C1=Nc3c(n(c(n3)N4CCC[C@H](C4)N)Cc5cc(ccc5C#N)F)C2=O

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InChI

InChI 1.03InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1

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InChIKey

InChI 1.03KMOYVYIQCXEQDG-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-5,6,7,9-tetrahydro-1H-imidazo[1,2-a]purin-1-yl}methyl)-4-fluorobenzonitrile
OpenEye OEToolkits 2.0.42-[[2-[(3~{R})-3-azanylpiperidin-1-yl]-5-methyl-6,9-bis(oxidanylidene)-7~{H}-imidazo[1,2-a]purin-1-yl]methyl]-4-fluoranyl-benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5i7u:
Human DPP4 in complex with a novel tricyclic hetero-cycle inhibitor

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