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

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Basic information

EntryDatabase: PDB chemical components / ID: QKJ
NameName: 3-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid

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Chemical information

Composition
Formula: C18H24N4O4 / Number of atoms: 50 / Formula weight: 360.408 / Formal charge: 0
Others

6uwq

Type: non-polymer / PDB classification: HETAIN / Three letter code: QKJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UWQ
History
Create componentNov 6, 2019
Initial releaseNov 11, 2020
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

ACDLabs 12.01c1ccc(CCC(=O)O)cc1OCCCOc2c(CC)nc(nc2N)N
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(CCC(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H24N4O4/c1-2-14-16(17(19)22-18(20)21-14)26-10-4-9-25-13-6-3-5-12(11-13)7-8-15(23)24/h3,5-6,11H,2,4,7-10H2,1H3,(H,23,24)(H4,19,20,21,22)

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InChIKey

InChI 1.03HMQJRDLOETYJSB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(3-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
OpenEye OEToolkits 2.0.73-[3-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

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PDB entries

Showing all 3 items

PDB-6uwq:
Crystal structure of dihydrofolate reductase from Mycobacterium ulcerans with SDDC-0001565 inhibitor

PDB-7k68:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001565

PDB-7l9t:
Crystal Structure of Dihydrofolate reductase from Mycolicibacterium smegmatis in complex with SDDC-0001565 inhibitor

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