Chemical Components in the PDB

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N76 : Summary

Code

N76

One-letter code

X

Molecule name

3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.5.0 3-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide

Formula

C18 H22 N6 O3 S

Formal charge

0

Molecular weight

402.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N)c1cccc(c1)Nc3nc2c(ncn2)c(n3)OCC4CCCCC4
SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3
Canonical SMILES CACTVS 3.341 N[S](=O)(=O)c1cccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)S(=O)(=O)N)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3

IUPAC InChI

InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

IUPAC InChI key

BKDUVKJYBJDZQW-UHFFFAOYSA-N
N76

wwPDB Information

Atom count

50 (28 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