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BioLiP

PDB CCD ID: UER
Number of entries in BioLiP: 9
Chemical formula: C21 H23 Cl F3 N3 O3 S
InChI: InChI=1S/C21H23ClF3N3O3S/c1-20(2,32(30,31)18-8-5-16(13-26-18)21(23,24)25)19(29)28-11-9-27(10-12-28)14-15-3-6-17(22)7-4-15/h3-8,13H,9-12,14H2,1-2H3
InChIKey: MFQQEGNFXSEGTC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C(=O)N1CCN(CC1)Cc2ccc(Cl)cc2)[S](=O)(=O)c3ccc(cn3)C(F)(F)F
ACDLabs 12.01FC(F)(F)c1ccc(nc1)S(=O)(=O)C(C)(C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCN(CC1)Cc2ccc(cc2)Cl)S(=O)(=O)c3ccc(cn3)C(F)(F)F
Name:1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-methyl-2-[5-(trifluoromethyl)pyridine-2-sulfonyl]propan-1-one
ChEMBL: CHEMBL4446343
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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