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BioLiP Library

PDB CCD ID: Q8S
Number of entries in BioLiP: 2
Chemical formula: C15 H17 Br Cl N3 O3 S
InChI: InChI=1S/C15H17BrClN3O3S/c1-9-18-14(8-20(9)11-4-2-3-5-11)19-24(22,23)13-7-10(16)6-12(17)15(13)21/h6-8,11,19,21H,2-5H2,1H3
InChIKey: WOKCPJTYIUMFPY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
ACDLabs 12.01C1CC(CC1)n3cc(NS(c2cc(cc(c2O)Cl)Br)(=O)=O)nc3C
OpenEye OEToolkits 2.0.7Cc1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br
Name:5-bromo-3-chloro-N-(1-cyclopentyl-2-methyl-1H-imidazol-4-yl)-2-hydroxybenzene-1-sulfonamide
ChEMBL: CHEMBL4637994
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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