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- ChemComp-O1T: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-fluor... -

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Basic information

EntryDatabase: PDB chemical components / ID: O1T
NameName: [[(2~{R},3~{S},4~{R},5~{R})-5-[6-chloranyl-4-[[(1~{S})-1-(4-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

6xuq

Type: non-polymer / PDB classification: HETAIN / Three letter code: O1T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6XUQ
History
Create componentJan 21, 2020
Initial releaseApr 22, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)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)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)F)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(11-2-4-12(22)5-3-11)24-14-6-16(21)25-19-13(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 1.03ZOJVDXWVVGFWSE-KCVUFLITSA-N

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PDB entries

Showing all 1 items

PDB-6xuq:
Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III

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