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- ChemComp-2UQ: N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2UQ
NameName: N-benzyl-2-[(Z)-iminomethyl]pyrimidine-5-carboxamide

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Chemical information

Composition
Formula: C13H12N4O / Number of atoms: 30 / Formula weight: 240.261 / Formal charge: 0
Others

4pid

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2UQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PID
History
Create componentMay 8, 2014
Modify descriptorSep 5, 2014
Initial releaseSep 10, 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(c1cnc(nc1)C=[N@H])NCc2ccccc2
CACTVS 3.385N=Cc1ncc(cn1)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC(=O)c2cnc(nc2)C=N

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SMILES CANONICAL

CACTVS 3.385N=Cc1ncc(cn1)C(=O)NCc2ccccc2
OpenEye OEToolkits 1.9.2[H]/N=C/c1ncc(cn1)C(=O)NCc2ccccc2

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InChI

InChI 1.03InChI=1S/C13H12N4O/c14-6-12-15-8-11(9-16-12)13(18)17-7-10-4-2-1-3-5-10/h1-6,8-9,14H,7H2,(H,17,18)/b14-6+

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InChIKey

InChI 1.03LOHVEJATQLMRBB-MKMNVTDBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-2-[(E)-iminomethyl]pyrimidine-5-carboxamide
OpenEye OEToolkits 1.9.22-(iminomethyl)-N-(phenylmethyl)pyrimidine-5-carboxamide

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PDB entries

Showing all 2 items

PDB-4pid:
Crystal structure of human adenovirus 2 protease with a weak pyrimidine nitrile inhibitor

PDB-6fdq:
Structure of Chlamydia trachomatis effector protein Cdu1 bound to Compound 5

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