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BioLiP

PDB CCD ID: JKY
Number of entries in BioLiP: 3
Chemical formula: C8 H10 Cl N O2 S
InChI: InChI=1S/C8H10ClNO2S/c1-13(11,12)10-6-7-2-4-8(9)5-3-7/h2-5,10H,6H2,1H3
InChIKey: CRYRIYLKDDYXOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)NCc1ccc(Cl)cc1
ACDLabs 12.01c1(ccc(cc1)CNS(C)(=O)=O)Cl
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCc1ccc(cc1)Cl
Name:N-[(4-chlorophenyl)methyl]methanesulfonamide
ZINC: ZINC000000093426
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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