Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6CR : Summary

Code

6CR

One-letter code

X

Molecule name

6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-chloro-9-(beta-D-ribofuranosyl)-9H-purin-2-amine
OpenEye OEToolkits 1.7.6 (2R,3R,4S,5R)-2-(2-azanyl-6-chloranyl-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C10 H12 Cl N5 O4

Formal charge

0

Molecular weight

301.686 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc3nc(nc1c3ncn1C2OC(C(O)C2O)CO)N
SMILES CACTVS 3.370 Nc1nc(Cl)c2ncn([CH]3O[CH](CO)[CH](O)[CH]3O)c2n1
SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1C3C(C(C(O3)CO)O)O)nc(nc2Cl)N
Canonical SMILES CACTVS 3.370 Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)nc(nc2Cl)N

IUPAC InChI

InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1

IUPAC InChI key

TXWHPSZYRUHEGT-UUOKFMHZSA-N
6CR

wwPDB Information

Atom count

32 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-20

Last modified at

2012-09-21

Status

Released

Obsoleted

Not Assigned