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- ChemComp-4TS: 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4TS
NameName: 5-(3-chlorophenyl)-6-[2-(3-phenoxypropoxy)ethyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C21H23ClN4O2 / Number of atoms: 51 / Formula weight: 398.886 / Formal charge: 0
Others

7fgy

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4TS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FGY
History
Create componentAug 5, 2021
Initial releaseJun 29, 2022
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 3.385Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c(c(CCOCCCOc2ccccc2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1ccc(cc1)OCCCOCCc2c(c(nc(n2)N)N)c3cccc(c3)Cl

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InChI

InChI 1.03InChI=1S/C21H23ClN4O2/c22-16-7-4-6-15(14-16)19-18(25-21(24)26-20(19)23)10-13-27-11-5-12-28-17-8-2-1-3-9-17/h1-4,6-9,14H,5,10-13H2,(H4,23,24,25,26)

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InChIKey

InChI 1.03CRGQDUYGPMHVEY-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7fgy:
Toxoplasma gondii dihydrofolate reductase thymidylate synthase (TgDHFR-TS) complexed with P40, NADPH and dUMP

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