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- ChemComp-EA6: 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: EA6
NameName: 1-[3-(2-chloranyl-4-fluoranyl-phenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

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Chemical information

Composition
Formula: C14H19ClFN5O2 / Number of atoms: 42 / Formula weight: 343.784 / Formal charge: 0
Others

6lex
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: EA6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LEX
History
Create componentNov 28, 2019
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / PubChem / 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)N1OCCCOc2ccc(F)cc2Cl
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(F)cc2Cl
OpenEye OEToolkits 2.0.7CC1(N=C(N=C(N1OCCCOc2ccc(cc2Cl)F)N)N)C

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InChI

InChI 1.03InChI=1S/C14H19ClFN5O2/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-5-4-9(16)8-10(11)15/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20)

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InChIKey

InChI 1.03LWMCHYYYRYHTJY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lhj:
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with C452 (compound 16) and NADPH

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