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- ChemComp-HI9: (2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: HI9
NameName: (2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol

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Chemical information

Composition
Formula: C17H23N5O3 / Number of atoms: 48 / Formula weight: 345.396 / Formal charge: 0
Others

5scz

Type: non-polymer / PDB classification: HETAIN / Three letter code: HI9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCZ
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)c1OCCCOc1ncccc1\C=C\CO
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2C=CCO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)C=CCO

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ncccc2/C=C/CO
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2c(cccn2)/C=C/CO

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InChI

InChI 1.03InChI=1S/C17H23N5O3/c1-2-13-14(15(18)22-17(19)21-13)24-10-5-11-25-16-12(7-4-9-23)6-3-8-20-16/h3-4,6-8,23H,2,5,9-11H2,1H3,(H4,18,19,21,22)

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InChIKey

InChI 1.03HAFZUGBMKBVAHI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}pyridin-3-yl)prop-2-en-1-ol
OpenEye OEToolkits 2.0.7(~{E})-3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]pyridin-3-yl]prop-2-en-1-ol

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PDB entries

Showing all 1 items

PDB-5scz:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1224

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