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N41 : Summary

Code

N41

One-letter code

X

Molecule name

4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide
OpenEye OEToolkits 1.5.0 4-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzamide

Formula

C19 H22 N6 O2

Formal charge

0

Molecular weight

366.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1ccc(cc1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4
SMILES CACTVS 3.341 NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3
Canonical SMILES CACTVS 3.341 NC(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1C(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3

IUPAC InChI

InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

IUPAC InChI key

RUUOIINPNMNPIU-UHFFFAOYSA-N
N41

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

2003-06-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned