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- ChemComp-U6B: 4-AZANYL-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U6B
NameName: 4-azanyl-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]oxane-4-carboxamide

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Chemical information

Composition
Formula: C22H24N4O2 / Number of atoms: 52 / Formula weight: 376.452 / Formal charge: 0
Others

4cde

Type: non-polymer / PDB classification: HETAIN / Three letter code: U6B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CDE
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)C3(N)CCOCC3
CACTVS 3.385NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N

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SMILES CANONICAL

CACTVS 3.385NC1(CCOCC1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
OpenEye OEToolkits 1.9.2[H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)C3(CCOCC3)N

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InChI

InChI 1.03InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1

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InChIKey

InChI 1.03DARWOCJYMDFZES-UDIPQKBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.9.24-azanyl-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]oxane-4-carboxamide

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PDB entries

Showing all 1 items

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

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