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BioLiP

PDB CCD ID: SQ9
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N6 O3 S
InChI: InChI=1S/C19H24N6O3S/c1-11-13(8-5-9-14(11)29(21,26)27)16-22-15-17(23-16)24-19(20)25-18(15)28-10-12-6-3-2-4-7-12/h5,8-9,12H,2-4,6-7,10H2,1H3,(H2,21,26,27)(H3,20,22,23,24,25)
InChIKey: MTASIWVJZCLGMA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1c(cccc1[S](N)(=O)=O)c2[nH]c3c(OCC4CCCCC4)nc(N)nc3n2
OpenEye OEToolkits 1.7.6Cc1c(cccc1S(=O)(=O)N)c2[nH]c3c(n2)nc(nc3OCC4CCCCC4)N
ACDLabs 12.01O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4C
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide
ChEMBL: CHEMBL3110227
ZINC: ZINC000095921383
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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