|
6FW : Summary
Code
|
6FW
|
One-letter code
|
X
|
Molecule name
|
2-amino-8-[(4-chlorophenyl)sulfanyl]-9-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
|
Systematic names
|
|
Formula
|
C16 H15 Cl N5 O7 P S
|
Formal charge
|
0
|
Molecular weight
|
487.811 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
C1(N=C(N)Nc2n(c(nc12)Sc3ccc(Cl)cc3)C5C(C4C(COP(=O)(O)O4)O5)O)=O |
SMILES
|
CACTVS |
3.385 |
NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([CH]4O[CH]5CO[P](O)(=O)O[CH]5[CH]4O)c2N1 |
SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1Sc2nc3c(n2C4C(C5C(O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl |
Canonical SMILES
|
CACTVS |
3.385 |
NC1=NC(=O)c2nc(Sc3ccc(Cl)cc3)n([C@@H]4O[C@@H]5CO[P](O)(=O)O[C@H]5[C@H]4O)c2N1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1Sc2nc3c(n2[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O)NC(=NC3=O)N)Cl |
|
IUPAC InChI | InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1 |
IUPAC InChI key | ZDJHIEHUVPCEDK-IDTAVKCVSA-N |
|
wwPDB Information |
Atom count
|
46 (31 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2016-04-01
|
Last modified at
|
2017-04-07
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|