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- ChemComp-HWI: 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: HWI
NameName: 1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid

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Chemical information

Composition
Formula: C20H27N5O4 / Number of atoms: 56 / Formula weight: 401.459 / Formal charge: 0
Others

5sd5

Type: non-polymer / PDB classification: HETAIN / Three letter code: HWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SD5
History
Create componentJan 3, 2022
Initial releaseFeb 9, 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

ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCOc1cc(C)ccc1N1CC(C1)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cc(C)ccc2N3CC(C3)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cc(ccc2N3CC(C3)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C20H27N5O4/c1-3-14-17(18(21)24-20(22)23-14)29-8-4-7-28-16-9-12(2)5-6-15(16)25-10-13(11-25)19(26)27/h5-6,9,13H,3-4,7-8,10-11H2,1-2H3,(H,26,27)(H4,21,22,23,24)

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InChIKey

InChI 1.03QAGOTVUCIFWFPR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}-4-methylphenyl)azetidine-3-carboxylic acid
OpenEye OEToolkits 2.0.71-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]-4-methyl-phenyl]azetidine-3-carboxylic acid

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PDB entries

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PDB-5sd5:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1230

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