Chemical Components in the PDB

pdbe.org/chem
spacer

5ID : Summary

Code

5ID

One-letter code

X

Molecule name

(2R,3R,4S,5R)-2-(4-AMINO-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-3,4-DIOL

Synonyms

5-IODOTUBERCIDIN

Systematic names

ProgramVersionName
ACDLabs 10.04 5-iodo-7-beta-D-ribofuranosyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5R)-2-(4-amino-5-iodo-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C11 H13 I N4 O4

Formal charge

0

Molecular weight

392.15 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Ic2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
SMILES CACTVS 3.341 Nc1ncnc2n(cc(I)c12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(ncnc2n1C3C(C(C(O3)CO)O)O)N)I
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(cc(I)c12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I

IUPAC InChI

InChI=1S/C11H13IN4O4/c12-4-1-16(10-6(4)9(13)14-3-15-10)11-8(19)7(18)5(2-17)20-11/h1,3,5,7-8,11,17-19H,2H2,(H2,13,14,15)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

WHSIXKUPQCKWBY-IOSLPCCCSA-N
5ID

wwPDB Information

Atom count

33 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned