Chemical Components in the PDB

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A1AH3 : Summary

Code

A1AH3

One-letter code

X

Molecule name

{(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate

Systematic names

ProgramVersionName
ACDLabs 12.01 {(2R,3S,4R,5R)-5-[(8S)-4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl}methyl [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (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]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula

C17 H23 N5 O14 P2

Formal charge

0

Molecular weight

583.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1C(O)C(O)OC1COP(=O)(O)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[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)C#N
SMILES OpenEye OEToolkits 2.0.7 c1cc(n2c1c(ncn2)N)C3(C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)C#N
Canonical SMILES CACTVS 3.385 Nc1ncnn2c1ccc2[C@@]3(O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[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)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)C#N

IUPAC InChI

InChI=1S/C17H23N5O14P2/c18-5-17(10-2-1-7-15(19)20-6-21-22(7)10)14(26)12(24)9(35-17)4-33-38(30,31)36-37(28,29)32-3-8-11(23)13(25)16(27)34-8/h1-2,6,8-9,11-14,16,23-27H,3-4H2,(H,28,29)(H,30,31)(H2,19,20,21)/t8-,9-,11-,12-,13-,14-,16-,17+/m1/s1

IUPAC InChI key

OXUMWBCVIOHGKL-AFOAYCNSSA-N
A1AH3

wwPDB Information

Atom count

61 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-12

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned