Chemical Components in the PDB

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2A5 : Summary

Code

2A5

One-letter code

X

Molecule name

2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)

Systematic names

ProgramVersionName
ACDLabs 10.04 2'-deoxy-2'-(2-hydroxyethyl)adenosine 5'-(trihydrogen diphosphate)
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(2-hydroxyethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

Formula

C12 H19 N5 O10 P2

Formal charge

0

Molecular weight

455.254 Da

SMILES

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

IUPAC InChI

InChI=1S/C12H19N5O10P2/c13-10-8-11(15-4-14-10)17(5-16-8)12-6(1-2-18)9(19)7(26-12)3-25-29(23,24)27-28(20,21)22/h4-7,9,12,18-19H,1-3H2,(H,23,24)(H2,13,14,15)(H2,20,21,22)/t6-,7-,9+,12-/m1/s1

IUPAC InChI key

RHTGRZKDKXTTPI-PNFUHCLESA-N
2A5

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-05-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned