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BioLiP Library

PDB CCD ID: 95P
Number of entries in BioLiP: 8
Chemical formula: C8 H4 Br2 Cl N3 O3 S3
InChI: InChI=1S/C8H4Br2ClN3O3S3/c9-3-1-5(19-6(3)11)20(16,17)14-7(15)13-8-12-2-4(10)18-8/h1-2H,(H2,12,13,14,15)
InChIKey: KCDHTUJNBLJXDX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(c(sc1S(=O)(=O)NC(=O)Nc2ncc(s2)Br)Cl)Br
CACTVS 3.385Clc1sc(cc1Br)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 12.01c1(sc(cn1)Br)NC(=O)NS(c2cc(c(Cl)s2)Br)(=O)=O
Name:4-bromo-N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-chlorothiophene-2-sulfonamide
ChEMBL: CHEMBL610462
ZINC: ZINC000045393467
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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