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- ChemComp-75M: 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 75M
NameName: 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile

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Chemical information

Composition
Formula: C24H24N8O / Number of atoms: 57 / Formula weight: 440.5 / Formal charge: 0
Others

5t4f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 75M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5T4F
History
Create componentAug 30, 2016
Initial releaseOct 5, 2016
External linksUniChem / ChemSpider / PubChem / 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 12.01c12n5ccnc5N(C(c1n(c(n2)N3CC(CCC3)N)CC#CC)=O)Cc4ccc(C#N)cc4
CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[CH](N)C5
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCCC(C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N

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SMILES CANONICAL

CACTVS 3.385CC#CCn1c(nc2n3ccnc3N(Cc4ccc(cc4)C#N)C(=O)c12)N5CCC[C@@H](N)C5
OpenEye OEToolkits 2.0.5CC#CCn1c2c(nc1N3CCC[C@H](C3)N)-n4ccnc4N(C2=O)Cc5ccc(cc5)C#N

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InChI

InChI 1.03InChI=1S/C24H24N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-10,13,19H,4-5,11-12,15-16,26H2,1H3/t19-/m1/s1

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InChIKey

InChI 1.03KWDNXNYGKOAJBG-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile
OpenEye OEToolkits 2.0.54-[[2-[(3~{R})-3-azanylpiperidin-1-yl]-3-but-2-ynyl-4-oxidanylidene-imidazo[2,1-b]purin-5-yl]methyl]benzenecarbonitrile

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PDB entries

Showing all 1 items

PDB-5t4f:
Human DPP4 in complex with ligand 34p

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