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

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Basic information

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

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Chemical information

Composition
Formula: C19H24F2N4O4 / Number of atoms: 53 / Formula weight: 410.415 / Formal charge: 0
Others

7km9

Type: non-polymer / PDB classification: HETAIN / Three letter code: WPJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KM9
History
Create componentNov 3, 2020
Initial releaseJul 7, 2021
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(c1OCCCOc2cccc(CC(C(F)F)C(O)=O)c2)N
CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[CH](C(F)F)C(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)CC(C(F)F)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1OCCCOc2cccc(C[C@@H](C(F)F)C(O)=O)c2
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)OCCCOc2cccc(c2)C[C@@H](C(F)F)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H24F2N4O4/c1-2-14-15(17(22)25-19(23)24-14)29-8-4-7-28-12-6-3-5-11(9-12)10-13(16(20)21)18(26)27/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3,(H,26,27)(H4,22,23,24,25)/t13-/m0/s1

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InChIKey

InChI 1.03QMHPAIITCHQDEY-ZDUSSCGKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7km9:
Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium ulcerans Agy99 in complex with NADP and inhibitor SDDC-0001913, tetragonal crystal from

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