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- ChemComp-1XO: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1XO
NameName: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

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Chemical information

Composition
Formula: C23H21N3O2S / Number of atoms: 50 / Formula weight: 403.497 / Formal charge: 0
Others

4li6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1XO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LI6
History
Create componentJul 30, 2013
Initial releaseAug 14, 2013
External linksUniChem / ChemSpider / BindingDB / Nikkaji / 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

ACDLabs 12.01O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3
CACTVS 3.385O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3

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InChI

InChI 1.03InChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)

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InChIKey

InChI 1.03SKYFUELJMZKOQQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
OpenEye OEToolkits 1.7.6N-[(4-oxidanylidene-3H-quinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

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PDB entries

Showing all 1 items

PDB-4li6:
TANKYRASE-1 Complexed with small molecule inhibitor N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide

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