Chemical Components in the PDB

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TBN : Summary

Code

TBN

One-letter code

A

Molecule name

'2-(4-AMINO-PYRROLO[2,3-D]PYRIMIDIN-7-YL)-5-HYDROXYMETHYL-TETRAHYDRO-FURAN-3,4-DIOL

Systematic names

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

Formula

C11 H14 N4 O4

Formal charge

0

Molecular weight

266.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 OCC3OC(n2ccc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.341 Nc1ncnc2n(ccc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1cn(c2c1c(ncn2)N)C3C(C(C(O3)CO)O)O
Canonical SMILES CACTVS 3.341 Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

IUPAC InChI

InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1

IUPAC InChI key

HDZZVAMISRMYHH-KCGFPETGSA-N
TBN

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

Yes

Standard parent

A

Defined at

2003-06-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned