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- ChemComp-DQ9: 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: DQ9
NameName: 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid

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Chemical information

Composition
Formula: C21H21ClN4O4 / Number of atoms: 51 / Formula weight: 428.869 / Formal charge: 0
Others

6kp7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DQ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KP7
History
Create componentAug 21, 2019
Initial releaseDec 4, 2019
External linksUniChem / ChemSpider / ChEMBL / 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 3.385Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Nc1nc(N)c(c(CCCOc2cccc(OCC(O)=O)c2)n1)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Cl)c2c(nc(nc2N)N)CCCOc3cccc(c3)OCC(=O)O

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InChI

InChI 1.03InChI=1S/C21H21ClN4O4/c22-14-5-1-4-13(10-14)19-17(25-21(24)26-20(19)23)8-3-9-29-15-6-2-7-16(11-15)30-12-18(27)28/h1-2,4-7,10-11H,3,8-9,12H2,(H,27,28)(H4,23,24,25,26)

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InChIKey

InChI 1.03ABYWMEUIIHLYOL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6kp7:
Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12154

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