Chemical Components in the PDB

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9K5 : Summary

Code

9K5

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate

Formula

C17 H16 F N5 O7 S

Formal charge

0

Molecular weight

453.402 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)S(=O)(=O)F)C(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COC(=O)c4cccc(c4)[S](F)(=O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)S(=O)(=O)F)C(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

IUPAC InChI key

OZYWTUCVPSLDJN-XNIJJKJLSA-N
9K5

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-28

Last modified at

2018-02-02

Status

Released

Obsoleted

Not Assigned