SEQ2FUN

BioLiP

PDB CCD ID: G6T
Number of entries in BioLiP: 2
Chemical formula: C18 H22 N6 O3 S
InChI: InChI=1S/C18H22N6O3S/c19-18-23-16-14(17(24-18)27-10-11-5-2-1-3-6-11)21-15(22-16)12-7-4-8-13(9-12)28(20,25)26/h4,7-9,11H,1-3,5-6,10H2,(H2,20,25,26)(H3,19,21,22,23,24)
InChIKey: XNHSEOXNPOIZSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
ACDLabs 12.01O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4
CACTVS 3.385Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
ChEMBL: CHEMBL3110226
ZINC: ZINC000103255616
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).