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BioLiP

PDB CCD ID: QF1
Number of entries in BioLiP: 2
Chemical formula: C15 H17 Br Cl N3 O5 S2
InChI: InChI=1S/C15H17BrClN3O5S2/c1-26(22,23)15-18-13(8-20(15)10-4-2-3-5-10)19-27(24,25)12-7-9(16)6-11(17)14(12)21/h6-8,10,19,21H,2-5H2,1H3
InChIKey: ZBIVDOJYQHNICX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)c1nc(N[S](=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C3CCCC3
OpenEye OEToolkits 2.0.7CS(=O)(=O)c1nc(cn1C2CCCC2)NS(=O)(=O)c3cc(cc(c3O)Cl)Br
ACDLabs 12.01CS(c2nc(cn2C1CCCC1)NS(c3cc(cc(c3O)Cl)Br)(=O)=O)(=O)=O
Name:5-bromo-3-chloro-N-[1-cyclopentyl-2-(methylsulfonyl)-1H-imidazol-4-yl]-2-hydroxybenzene-1-sulfonamide
ChEMBL: CHEMBL4645862
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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