Chemical Components in the PDB

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ERJ : Summary

Code

ERJ

One-letter code

X

Molecule name

9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
OpenEye OEToolkits 2.0.6 (2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-(6-thiophen-3-ylpurin-9-yl)oxolane-3,4-diol

Formula

C14 H14 N4 O4 S

Formal charge

0

Molecular weight

334.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)c4cscc4
SMILES CACTVS 3.385 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c2ncnc3c4cscc4
SMILES OpenEye OEToolkits 2.0.6 c1cscc1c2c3c(ncn2)n(cn3)C4C(C(C(O4)CO)O)O
Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c2ncnc3c4cscc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cscc1c2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

IUPAC InChI

InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1

IUPAC InChI key

UXKNTUXJYSDVTH-LHNIVKCTSA-N
ERJ

wwPDB Information

Atom count

37 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-30

Last modified at

2019-04-26

Status

Released

Obsoleted

Not Assigned