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BioLiP

PDB CCD ID: 95V
Number of entries in BioLiP: 4
Chemical formula: C14 H11 Br N4 O3 S3
InChI: InChI=1S/C14H11BrN4O3S3/c1-8-17-11(7-23-8)9-2-4-10(5-3-9)25(21,22)19-13(20)18-14-16-6-12(15)24-14/h2-7H,1H3,(H2,16,18,19,20)
InChIKey: PBJUIJVIZOCYKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(ncc(Br)s1)NC(=O)NS(c3ccc(c2nc(C)sc2)cc3)(=O)=O
CACTVS 3.385Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
OpenEye OEToolkits 2.0.6Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
Name:N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-4-(2-methyl-1,3-thiazol-4-yl)benzene-1-sulfonamide
ZINC: ZINC000114917844
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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