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- ChemComp-GDI: (2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL... -

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Basic information

EntryDatabase: PDB chemical components / ID: GDI
NameName: (2S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]piperidine-2-carboxamide

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Chemical information

Composition
Formula: C22H24N4O / Number of atoms: 51 / Formula weight: 360.452 / Formal charge: 0
Others

4cdd

Type: non-polymer / PDB classification: HETAIN / Three letter code: GDI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDD
History
Create componentOct 31, 2013
Initial releaseMar 19, 2014
Modify descriptorSep 5, 2014
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 12.01O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3
CACTVS 3.385N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.385N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3

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InChI

InChI 1.03InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1

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InChIKey

InChI 1.03KWNFNOGHHWZOOZ-LZZAFKOHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]piperidine-2-carboxamide
OpenEye OEToolkits 1.9.2(2S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]piperidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4cdd:
Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide

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