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- ChemComp-63Y: 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 63Y
NameName: 5-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C13H9F3N4S2 / Number of atoms: 31 / Formula weight: 342.363 / Formal charge: 0
Others

5hqy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 63Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HQY
History
Create componentJan 22, 2016
Initial releaseJan 25, 2017
External linksUniChem / ChemSpider / 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 12.01c23sc(Sc1c(F)c(F)c(F)cc1)c(c2c(N)nc(n3)N)C
CACTVS 3.385Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
OpenEye OEToolkits 2.0.4Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N

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SMILES CANONICAL

CACTVS 3.385Cc1c(Sc2ccc(F)c(F)c2F)sc3nc(N)nc(N)c13
OpenEye OEToolkits 2.0.4Cc1c2c(nc(nc2sc1Sc3ccc(c(c3F)F)F)N)N

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InChI

InChI 1.03InChI=1S/C13H9F3N4S2/c1-4-7-10(17)19-13(18)20-11(7)22-12(4)21-6-3-2-5(14)8(15)9(6)16/h2-3H,1H3,(H4,17,18,19,20)

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InChIKey

InChI 1.03HOYROOKWEBIDCA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-methyl-6-[(2,3,4-trifluorophenyl)sulfanyl]thieno[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.45-methyl-6-[2,3,4-tris(fluoranyl)phenyl]sulfanyl-thieno[2,3-d]pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-5hqy:
human dihydrofolate reductase complex with NADPH and 5-methyl-6-(2',3',4'-trifluorophenylthio)thieno[2,3-d]pyrimidine-2,4-diamine

PDB-5hsr:
Fluorine substituted 5-methyl-6-(3',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine

PDB-5hsu:
Fluorine substituted 5-methyl-6-(2',4'-difluoromethoxyphenythio)thieno[2,3-d]pyrimidine-2,4-diamine

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