Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

NU6 : Summary

Code

NU6

One-letter code

X

Molecule name

3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide

Formula

C19 H22 N6 O2

Formal charge

0

Molecular weight

366.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3)C(=O)N

IUPAC InChI

InChI=1S/C19H22N6O2/c20-16(26)13-7-4-8-14(9-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,26)(H2,21,22,23,24,25)

IUPAC InChI key

XAOVCENYRWWHPR-UHFFFAOYSA-N
NU6

wwPDB Information

Atom count

49 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-20

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned