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- ChemComp-SC3: 7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: SC3
NameName: 7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione

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Chemical information

Composition
Formula: C18H23N6O2 / Number of atoms: 49 / Formula weight: 355.414 / Formal charge: 1
Others

2aj8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SC3 / Model coordinates PDB-ID: 2AJ8
History
Create componentAug 9, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / 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 10.04O=C2N(c1nc(n(c1C(=O)N2C)Cc3ccccc3)N4CC[NH2+]CC4)C
CACTVS 3.341CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.341CN1C(=O)N(C)c2nc(N3CC[NH2+]CC3)n(Cc4ccccc4)c2C1=O
OpenEye OEToolkits 1.5.0CN1c2c(n(c(n2)N3CC[NH2+]CC3)Cc4ccccc4)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1

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InChIKey

InChI 1.03QFSMMXJBEBXTJP-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.044-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium
OpenEye OEToolkits 1.5.01,3-dimethyl-7-(phenylmethyl)-8-piperazin-4-ium-1-yl-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-2aj8:
Porcine dipeptidyl peptidase IV (CD26) in complex with 7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione (BDPX)

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