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F86 : Summary

Code

F86

One-letter code

X

Molecule name

[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2R,3S,4R,5R)-5-[(8R)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl dihydrogen phosphate (non-preferred name)
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C12 H14 N5 O7 P

Formal charge

0

Molecular weight

371.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(=O)(O)OCC1OC(C#N)(C(O)C1O)c1ccc2c(N)ncnn21
SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)O)O)O)C#N
Canonical SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(n2c1c(ncn2)N)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N

IUPAC InChI

InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1

IUPAC InChI key

ZBHOHJWLOOFLMW-LTGWCKQJSA-N
F86

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-14

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned