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BioLiP

PDB CCD ID: 4JE
Number of entries in BioLiP: 3
Chemical formula: C9 H13 N O2 S
InChI: InChI=1S/C9H13NO2S/c1-2-3-8-4-6-9(7-5-8)13(10,11)12/h4-7H,2-3H2,1H3,(H2,10,11,12)
InChIKey: CICCMHNIYTXWRF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCc1ccc(cc1)S(=O)(=O)N
CACTVS 3.385CCCc1ccc(cc1)[S](N)(=O)=O
ACDLabs 12.01C(Cc1ccc(cc1)S(=O)(=O)N)C
Name:4-propylbenzenesulfonamide
ChEMBL: CHEMBL148660
ZINC: ZINC000002941706
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)(download the PDF file).
  • 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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