Chemical Components in the PDB

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A9Z : Summary

Code

A9Z

One-letter code

A

Molecule name

2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 2'-deoxy-2'-(4-ethyl-1H-1,2,3-triazol-1-yl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-(4-ethyl-1,2,3-triazol-1-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C14 H19 N8 O6 P

Formal charge

0

Molecular weight

426.324 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(n3nnc(c3)CC)C4O
SMILES CACTVS 3.370 CCc1cn(nn1)[CH]2[CH](O)[CH](CO[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34
SMILES OpenEye OEToolkits 1.7.6 CCc1cn(nn1)C2C(C(OC2n3cnc4c3ncnc4N)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 CCc1cn(nn1)[C@@H]2[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34
Canonical SMILES OpenEye OEToolkits 1.7.6 CCc1cn(nn1)[C@@H]2[C@@H]([C@H](O[C@H]2n3cnc4c3ncnc4N)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C14H19N8O6P/c1-2-7-3-22(20-19-7)10-11(23)8(4-27-29(24,25)26)28-14(10)21-6-18-9-12(15)16-5-17-13(9)21/h3,5-6,8,10-11,14,23H,2,4H2,1H3,(H2,15,16,17)(H2,24,25,26)/t8-,10-,11-,14-/m1/s1

IUPAC InChI key

TWWQOUJMYDQJOB-IDTAVKCVSA-N
A9Z

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Ribonucleotide

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

A

Defined at

2013-01-16

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned