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- ChemComp-QDH: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: QDH
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(2-fluorophenyl)ethyl]amino]pyrazolo[3,4-b]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

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Chemical information

Composition
Formula: C20H24ClFN4O9P2 / Number of atoms: 61 / Formula weight: 580.825 / Formal charge: 0
Others

6z9d

Type: non-polymer / PDB classification: HETAIN / Three letter code: QDH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z9D
History
Create componentJun 8, 2020
Initial releaseSep 16, 2020
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

CACTVS 3.385C[CH](Nc1cc(Cl)nc2n(ncc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c4ccccc4F
OpenEye OEToolkits 2.0.7CC(c1ccccc1F)Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1cc(Cl)nc2n(ncc12)[C@@H]3O[C@H](CO[P](O)(=O)C[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccccc4F
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1F)Nc2cc(nc3c2cnn3[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl

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InChI

InChI 1.03InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)/t10-,15+,17+,18+,20+/m0/s1

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InChIKey

InChI 1.03MFYLCAMJNGIULC-KCVUFLITSA-N

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PDB entries

Showing all 1 items

PDB-6z9d:
Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in publication) in the closed form (crystal form III)

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