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BioLiP

PDB CCD ID: 55S
Number of entries in BioLiP: 2
Chemical formula: C20 H25 N5 O3 S
InChI: InChI=1S/C20H25N5O3S/c1-2-29(26,27)16-10-8-15(9-11-16)23-20-24-18-17(21-13-22-18)19(25-20)28-12-14-6-4-3-5-7-14/h8-11,13-14H,2-7,12H2,1H3,(H2,21,22,23,24,25)
InChIKey: SIKZOJIFMBUYSK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(OCC4CCCCC4)n2)cc1
OpenEye OEToolkits 1.9.2CCS(=O)(=O)c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3
ACDLabs 12.01c4c(Nc3nc1ncnc1c(OCC2CCCCC2)n3)ccc(c4)S(=O)(CC)=O
Name:6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
ChEMBL: CHEMBL4517803
ZINC: ZINC000219245980
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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