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- ChemComp-H9I: 3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9I
NameName: 3-{2-[(3-{[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]methyl}oxetan-3-yl)methoxy]phenyl}propanoic acid

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Chemical information

Composition
Formula: C20H26N4O5 / Number of atoms: 55 / Formula weight: 402.444 / Formal charge: 0
Others

5sd3

Type: non-polymer / PDB classification: HETAIN / Three letter code: H9I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SD3
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 12.01O=C(O)CCc1ccccc1OCC1(COc2c(N)nc(N)nc2CC)COC1
CACTVS 3.385CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3ccccc3CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCC2(COC2)COc3ccccc3CCC(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCC2(COC2)COc3ccccc3CCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H26N4O5/c1-2-14-17(18(21)24-19(22)23-14)29-12-20(9-27-10-20)11-28-15-6-4-3-5-13(15)7-8-16(25)26/h3-6H,2,7-12H2,1H3,(H,25,26)(H4,21,22,23,24)

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InChIKey

InChI 1.03RCIRFPIVZRLWFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sd3:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-1088

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