Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ADX : Summary

Code

ADX

One-letter code

N

Molecule name

ADENOSINE-5'-PHOSPHOSULFATE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(S)-hydroxy(sulfooxy)phosphoryl]adenosine
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl sulfo hydrogen phosphate

Formula

C10 H14 N5 O10 P S

Formal charge

0

Molecular weight

427.284 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[S](O)(=O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OS(=O)(=O)O)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[S](O)(=O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OS(=O)(=O)O)O)O)N

IUPAC InChI

InChI=1S/C10H14N5O10PS/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

IRLPACMLTUPBCL-KQYNXXCUSA-N
ADX

wwPDB Information

Atom count

41 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

RNA LINKING

Type code

ATOMN

Is modified

Yes

Standard parent

Not Assigned

Defined at

2000-11-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned