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- ChemComp-9QO: 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9QO
NameName: 5-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C21H28N8O2 / Number of atoms: 59 / Formula weight: 424.499 / Formal charge: 0
Others

6a2k

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9QO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A2K
History
Create componentJun 21, 2018
Initial releaseApr 10, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01c1(nc(c(c(N)n1)c2cccc(c2)OCCCOc3c(CC)nc(nc3N)N)CC)N
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(c2)c3c(N)nc(N)nc3CC
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)c2cccc(c2)OCCCOc3c(nc(nc3N)N)CC

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InChI

InChI 1.03InChI=1S/C21H28N8O2/c1-3-14-16(18(22)28-20(24)26-14)12-7-5-8-13(11-12)30-9-6-10-31-17-15(4-2)27-21(25)29-19(17)23/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H4,22,24,26,28)(H4,23,25,27,29)

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InChIKey

InChI 1.03IMDBCJZTZFNOKU-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.65-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]-6-ethyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-6a2k:
Crystal structure of wild type Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP

PDB-6a2l:
Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT1, NADPH, and dUMP

PDB-6a7c:
Human dihydrofolate reductase complexed with NADPH and BT1

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