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

Basic information

• Entry: Database: PDB chemical components / ID: QDH
• Name: Name: [[(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

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 component	Jun 8, 2020
Initial release	Sep 16, 2020

• External links: UniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / Wikipedia search / Google search

Details

SMILES

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

SMILES CANONICAL

• CACTVS 3.385: C[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 2.0.7: C[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

InChI

• InChI 1.03: InChI=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

InChIKey

• InChI 1.03: MFYLCAMJNGIULC-KCVUFLITSA-N

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)