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

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Basic information

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

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Chemical information

Composition
Formula: C19H25FN4O4 / Number of atoms: 53 / Formula weight: 392.425 / Formal charge: 0
Others

5sd9

Type: non-polymer / PDB classification: HETAIN / Three letter code: HZU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SD9
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(CF)C(=O)O
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](CF)C(O)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(CF)C(=O)O

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m1/s1

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InChIKey

InChI 1.03CDIUQIVTNPRVDS-CYBMUJFWSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-5sd9:
Crystal Structure of Dihydrofolate Reductase from Homo sapiens bound to NADP and SDDC Inhibitor SDDC-1096

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