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- ChemComp-GHU: ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phe... -

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Basic information

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

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Chemical information

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

5scm

Type: non-polymer / PDB classification: HETAIN / Three letter code: GHU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SCM
History
Create componentDec 21, 2021
Initial releaseFeb 9, 2022
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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)c1OCCCOc1ccccc1CCC(=O)OCC
CACTVS 3.385CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)CCc1ccccc1OCCCOc2c(N)nc(N)nc2CC
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)OCC

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InChI

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

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InChIKey

InChI 1.03QGVUSMGBEBYBHO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01ethyl 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoate
OpenEye OEToolkits 2.0.7ethyl 3-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoate

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PDB entries

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PDB-5scm:
Crystal Structure of Dihydrofolate Reductase from Mycobacterium tuberculosis bound to NADP and SDDC Inhibitor SDDC-22

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