N76

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

Created:	2003-06-26
Last modified:	2011-06-04

Find Related PDB Entry
1 entries where N76 is found as a standalone ligand

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
Systematic Name (OpenEye OEToolkits)	3-[[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino]benzenesulfonamide
Formula	C₁₈ H₂₂ N₆ O₃ S
Molecular Weight	402.471
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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)
InChIKey	InChI	1.03	BKDUVKJYBJDZQW-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08248
Name	3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
Groups	experimental
Synonyms	3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclin-A2	MLGNSAPGPATREAGSALLALQQTALQEDQENINPEKAAPVQQPRTRAAL...	unknown
Cyclin-dependent kinase 2	MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIR...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682