SEQ2FUN

BioLiP

PDB CCD ID: TQ8
Number of entries in BioLiP: 11
Chemical formula: C17 H18 Cl N O3 S
InChI: InChI=1S/C17H18ClNO3S/c1-13-7-9-15(10-8-13)23(21,22)19-16(17(20)12-18)11-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3/t16-/m0/s1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
OpenEye OEToolkits 1.6.1Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2)C(=O)CCl
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N[CH](Cc2ccccc2)C(=O)CCl
CACTVS 3.352Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
Name:N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide;
CAS329306
ChEMBL: CHEMBL60718
ZINC: ZINC000000901254
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).