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- ChemComp-WNN: 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: WNN
NameName: 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide

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Chemical information

Composition
Formula: C20H18N6O3S / Number of atoms: 48 / Formula weight: 422.46 / Formal charge: 0
Others

3w4n
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WNN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3W4N
History
Create componentJan 22, 2013
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / 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)C(=O)NCc3cc(OCCSc2ncnn2)ccc3
CACTVS 3.370O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4

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SMILES CANONICAL

CACTVS 3.370O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)C(=O)NCc3cccc(c3)OCCSc4nc[nH]n4

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InChI

InChI 1.03InChI=1S/C20H18N6O3S/c27-18-15-6-1-2-7-16(15)24-17(25-18)19(28)21-11-13-4-3-5-14(10-13)29-8-9-30-20-22-12-23-26-20/h1-7,10,12H,8-9,11H2,(H,21,28)(H,22,23,26)(H,24,25,27)

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InChIKey

InChI 1.03OXTBPBSHWBJLJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
OpenEye OEToolkits 1.7.64-oxidanylidene-N-[[3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]phenyl]methyl]-3H-quinazoline-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5b5p:
Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide

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