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3GU : Summary

Code

3GU

One-letter code

X

Molecule name

N6-cyclopentyladenosine

Systematic names

ProgramVersionName
ACDLabs 11.02 N-cyclopentyladenosine
OpenEye OEToolkits 1.6.1 (2R,3R,4S,5R)-2-[6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

Formula

C15 H21 N5 O4

Formal charge

0

Molecular weight

335.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC4CCCC4
SMILES CACTVS 3.352 OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NC4CCCC4)ncnc23
SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)NC4CCCC4
Canonical SMILES CACTVS 3.352 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCC4)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC4CCCC4

IUPAC InChI

InChI=1S/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

SQMWSBKSHWARHU-SDBHATRESA-N
3GU

wwPDB Information

Atom count

45 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned