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- ChemComp-EA0: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chl... -

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Basic information

EntryDatabase: PDB chemical components / ID: EA0
NameName: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide

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Chemical information

Composition
Formula: C13H17ClN6O2 / Number of atoms: 39 / Formula weight: 324.766 / Formal charge: 0
Others

6lev

Type: non-polymer / PDB classification: HETAIN / Three letter code: EA0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LEV
History
Create componentNov 28, 2019
Initial releaseDec 2, 2020
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 3.385CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)N=C(N)N=C(N)N1OCC(=O)Nc2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCC(=O)Nc2ccc(cc2)Cl)N)N)C

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InChI

InChI 1.03InChI=1S/C13H17ClN6O2/c1-13(2)19-11(15)18-12(16)20(13)22-7-10(21)17-9-5-3-8(14)4-6-9/h3-6H,7H2,1-2H3,(H,17,21)(H4,15,16,18,19)

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InChIKey

InChI 1.03NFSDKWLTDMRPDV-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-6lev:
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH

PDB-6lez:
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH

PDB-6lh9:
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH

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