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- ChemComp-H0I: 4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)but... -

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Basic information

EntryDatabase: PDB chemical components / ID: H0I
NameName: 4-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid

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Chemical information

Composition
Formula: C20H28N4O4 / Number of atoms: 56 / Formula weight: 388.461 / Formal charge: 0
Others

5scu

Type: non-polymer / PDB classification: HETAIN / Three letter code: H0I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCU
History
Create componentJan 3, 2022
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / 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

ACDLabs 12.01CCc1nc(N)nc(N)c1OCCCCOc1cc(CCCC(=O)O)ccc1
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCCOc2cccc(CCCC(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCCOc2cccc(c2)CCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H28N4O4/c1-2-16-18(19(21)24-20(22)23-16)28-12-4-3-11-27-15-9-5-7-14(13-15)8-6-10-17(25)26/h5,7,9,13H,2-4,6,8,10-12H2,1H3,(H,25,26)(H4,21,22,23,24)

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InChIKey

InChI 1.03KNOJEXXGRAUIJA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(3-{4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]butoxy}phenyl)butanoic acid
OpenEye OEToolkits 2.0.74-[3-[4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxybutoxy]phenyl]butanoic acid

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PDB entries

Showing all 1 items

PDB-5scu:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-888

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