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BioLiP

PDB CCD ID: BU6
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl F N4 O2 S
InChI: InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2
InChIKey: XMUAZEINLRUFHP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(c(cc1Cl)S(=O)(=O)Nc2cnn(c2)C3CCNCC3)F
CACTVS 3.385Fc1ccc(Cl)cc1[S](=O)(=O)Nc2cnn(c2)C3CCNCC3
ACDLabs 12.01Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3
Name:5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide
ZINC: ZINC000098208708

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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