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- ChemComp-I0E: (2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0E
NameName: (2S)-3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-2-methylpropanoic acid

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Chemical information

Composition
Formula: C19H26N4O4 / Number of atoms: 53 / Formula weight: 374.434 / Formal charge: 0
Others

5sd7

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SD7
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)c1OCCCOc1ccccc1CC(C)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H26N4O4/c1-3-14-16(17(20)23-19(21)22-14)27-10-6-9-26-15-8-5-4-7-13(15)11-12(2)18(24)25/h4-5,7-8,12H,3,6,9-11H2,1-2H3,(H,24,25)(H4,20,21,22,23)/t12-/m0/s1

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InChIKey

InChI 1.03ZLMWHEULHKTIRM-LBPRGKRZSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sd7:
Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-735

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