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BioLiP

PDB CCD ID: CQS
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N7 O3 S
InChI: InChI=1S/C15H17N7O3S/c16-14-13-15(20-8-19-14)22(9-21-13)7-12(23)18-6-5-10-1-3-11(4-2-10)26(17,24)25/h1-4,8-9H,5-7H2,(H,18,23)(H2,16,19,20)(H2,17,24,25)
InChIKey: PUMWMJFQZZVYPO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CCNC(=O)Cn2cnc3c2ncnc3N)S(=O)(=O)N
CACTVS 3.385Nc1ncnc2n(CC(=O)NCCc3ccc(cc3)[S](N)(=O)=O)cnc12
ACDLabs 12.01C(NCCc1ccc(cc1)S(N)(=O)=O)(Cn3cnc2c3ncnc2N)=O
Name:2-(6-amino-9H-purin-9-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
ChEMBL: CHEMBL4174004
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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