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- ChemComp-RJN: BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE -

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Basic information

EntryDatabase: PDB chemical components / ID: RJN
NameName: benzyl N-{[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]methyl}carbamate

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Chemical information

Composition
Formula: C23H19N3O3 / Number of atoms: 48 / Formula weight: 385.415 / Formal charge: 0
Others

4ui4

Type: non-polymer / PDB classification: HETAIN / Three letter code: RJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4UI4
History
Create componentMar 27, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27)

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InChIKey

InChI 1.03SAIBPCDKEKGITF-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate

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PDB entries

Showing all 1 items

PDB-4ui4:
Crystal structure of human tankyrase 2 in complex with TA-29

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