|
QDH : Summary
Code
|
QDH
|
One-letter code
|
X
|
Molecule 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
|
Systematic names
|
|
Formula
|
C20 H24 Cl F N4 O9 P2
|
Formal charge
|
0
|
Molecular weight
|
580.825 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
CC(c1ccccc1F)Nc2cc(nc3c2cnn3C4C(C(C(O4)COP(=O)(CP(=O)(O)O)O)O)O)Cl |
Canonical SMILES
|
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 |
Canonical SMILES
|
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 |
|
IUPAC InChI | 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 |
IUPAC InChI key | MFYLCAMJNGIULC-KCVUFLITSA-N |
|
wwPDB Information |
Atom count
|
61 (37 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
non-polymer
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2020-06-08
|
Last modified at
|
2020-09-11
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|