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- ChemComp-XIH: 2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: XIH
NameName: 2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C20H23N7O2 / Number of atoms: 52 / Formula weight: 393.442 / Formal charge: 0
Others

2gbi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XIH / Model coordinates PDB-ID: 2GBI
History
Create componentMar 29, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / Nikkaji / PubChem / SureChEMBL / ZINC / 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#Cc1ccccc1Cn2c4c(nc2N3CCCC(N)C3)N(C(=O)N(C4=O)C)C
CACTVS 3.341CN1C(=O)N(C)c2nc(N3CCC[CH](N)C3)n(Cc4ccccc4C#N)c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CCCC(C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)N(C)c2nc(N3CCC[C@@H](N)C3)n(Cc4ccccc4C#N)c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CCC[C@H](C3)N)Cc4ccccc4C#N)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1

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InChIKey

InChI 1.03XJNKUWDMCBZMTG-OAHLLOKOSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl}methyl)benzonitrile
OpenEye OEToolkits 1.5.02-[[8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-purin-7-yl]methyl]benzonitrile

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PDB entries

Showing all 2 items

PDB-2gbi:
rat DPP-IV with xanthine inhibitor 4

PDB-3g0d:
Crystal structure of dipeptidyl peptidase IV in complex with a pyrimidinedione inhibitor 2

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