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- ChemComp-GWC: 2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: GWC
NameName: 2-chloranyl-5-fluoranyl-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

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Chemical information

Composition
Formula: C16H13ClFN3O / Number of atoms: 35 / Formula weight: 317.745 / Formal charge: 0
Others

7xr0

Type: non-polymer / PDB classification: HETAIN / Three letter code: GWC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7XR0
History
Create componentMay 18, 2022
Initial releaseMay 17, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23
OpenEye OEToolkits 2.0.7CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)N(C)c2nc(Cl)nc3cccc(F)c23
OpenEye OEToolkits 2.0.7CN(c1ccc(cc1)OC)c2c3c(cccc3F)nc(n2)Cl

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InChI

InChI 1.03InChI=1S/C16H13ClFN3O/c1-21(10-6-8-11(22-2)9-7-10)15-14-12(18)4-3-5-13(14)19-16(17)20-15/h3-9H,1-2H3

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InChIKey

InChI 1.03RBKSQTIPGBFFEK-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7xr0:
Crystal structure of T2R-TTL-27a complex

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