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- ChemComp-5ZI: 4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5ZI
NameName: 4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide

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Chemical information

Composition
Formula: C27H21N5O3 / Number of atoms: 56 / Formula weight: 463.487 / Formal charge: 0
Others

5fpf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5ZI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5FPF
History
Create componentDec 1, 2015
Initial releaseDec 14, 2016
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

CACTVS 3.385O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5

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SMILES CANONICAL

CACTVS 3.385O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5

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InChI

InChI 1.03InChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)

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InChIKey

InChI 1.03HILQRGHXDPSDBM-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-[3-(4-oxidanylidene-3H-quinazolin-2-yl)propanoylamino]-N-quinolin-8-yl-benzamide

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PDB entries

Showing all 1 items

PDB-5fpf:
Crystal structure of human tankyrase 2 in complex with TA-91

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