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BioLiP

PDB CCD ID: 2H2
Number of entries in BioLiP: 1
Chemical formula: C19 H17 F3 N2 O3 S
InChI: InChI=1S/C19H17F3N2O3S/c20-19(21,22)12-14-23-18(25)16-10-8-15(9-11-16)5-4-13-24-28(26,27)17-6-2-1-3-7-17/h1-3,6-11,24H,12-14H2,(H,23,25)
InChIKey: DQYDOIDOCLZFRS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)S(=O)(=O)NCC#Cc2ccc(cc2)C(=O)NCCC(F)(F)F
CACTVS 3.385FC(F)(F)CCNC(=O)c1ccc(cc1)C#CCN[S](=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(NCC#Cc1ccc(C(=O)NCCC(F)(F)F)cc1)c2ccccc2
Name:4-{3-[(phenylsulfonyl)amino]prop-1-yn-1-yl}-N-(3,3,3-trifluoropropyl)benzamide
ChEMBL: CHEMBL3286509
ZINC: ZINC000098208174
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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