Chemical Components in the PDB

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5CD : Summary

Code

5CD

One-letter code

X

Molecule name

5'-CHLORO-5'-DEOXYADENOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-chloro-5'-deoxyadenosine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol

Formula

C10 H12 Cl N5 O3

Formal charge

0

Molecular weight

285.687 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 ClCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CCl)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCl)O)O)N
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CCl)[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)CCl)O)O)N

IUPAC InChI

InChI=1S/C10H12ClN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1

IUPAC InChI key

IYSNPOMTKFZDHZ-KQYNXXCUSA-N
5CD

wwPDB Information

Atom count

31 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned