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BioLiP

PDB CCD ID: P9M
Number of entries in BioLiP: 3
Chemical formula: C17 H22 N2 O3 S
InChI: InChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3
InChIKey: YTFPNQZFSVSZGW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3CCCC3
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C
ACDLabs 12.01O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3
Name:N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide
ChEMBL: CHEMBL2181721
ZINC: ZINC000064837476
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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