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- ChemComp-U8Y: 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzo... -

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Basic information

EntryDatabase: PDB chemical components / ID: U8Y
NameName: 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid

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Chemical information

Composition
Formula: C20H20N4O2 / Number of atoms: 46 / Formula weight: 348.398 / Formal charge: 0
Others

8jfd

Type: non-polymer / PDB classification: HETAIN / Three letter code: U8Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8JFD
History
Create componentMay 24, 2023
Initial releaseAug 23, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)Cc2cccc(c2)c3cccc(c3)C(=O)O

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InChI

InChI 1.06InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24)

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InChIKey

InChI 1.06KNRZVDGLNIKBGJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8jfd:
V1/S quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 8 (B21594), NADPH and dUMP

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