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- ChemComp-MMV: 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)pr... -

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Basic information

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

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Chemical information

Composition
Formula: C18H24N4O4 / Number of atoms: 50 / Formula weight: 360.408 / Formal charge: 0
Others

4ddr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MMV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DDR
History
Create componentJan 26, 2012
Initial releaseNov 9, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / ZINC / 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)CCc2ccccc2OCCCOc1c(nc(nc1CC)N)N
CACTVS 3.370CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370CCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O
OpenEye OEToolkits 1.7.6CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O

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InChI

InChI 1.03InChI=1S/C18H24N4O4/c1-2-13-16(17(19)22-18(20)21-13)26-11-5-10-25-14-7-4-3-6-12(14)8-9-15(23)24/h3-4,6-7H,2,5,8-11H2,1H3,(H,23,24)(H4,19,20,21,22)

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InChIKey

InChI 1.03VDGXZSSDCDPCRF-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid
OpenEye OEToolkits 1.7.63-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid

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