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- ChemComp-8YC: (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8YC
NameName: (2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile

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Chemical information

Composition
Formula: C14H20N4O2 / Number of atoms: 40 / Formula weight: 276.334 / Formal charge: 0
Others

5yp2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8YC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YP2
History
Create componentNov 8, 2017
Initial releaseFeb 21, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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

CACTVS 3.385OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N
OpenEye OEToolkits 2.0.6C1CCC(C1)(CO)NCC(=O)N2C(CCC2C#N)C#N

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SMILES CANONICAL

CACTVS 3.385OCC1(CCCC1)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N
OpenEye OEToolkits 2.0.6C1CCC(C1)(CO)NCC(=O)N2[C@H](CC[C@H]2C#N)C#N

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InChI

InChI 1.03InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+

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InChIKey

InChI 1.03VZOVKVCGZDERPK-TXEJJXNPSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},5~{R})-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile

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PDB entries

Showing all 1 items

PDB-5yp2:
Crystal structure of dipeptidyl peptidase IV (DPP IV) with DPP4 inhibitor from Pseudoxanthomonas mexicana WO24

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