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BioLiP Library

PDB CCD ID: 96J
Number of entries in BioLiP: 4
Chemical formula: C12 H12 Br N3 O3 S2
InChI: InChI=1S/C12H12BrN3O3S2/c1-7-4-3-5-9(6-7)21(18,19)16-12(17)14-11-10(13)8(2)15-20-11/h3-6H,1-2H3,(H2,14,16,17)
InChIKey: VHHHRTHSENFAMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)S(=O)(=O)NC(=O)Nc2c(c(ns2)C)Br
CACTVS 3.385Cc1cccc(c1)[S](=O)(=O)NC(=O)Nc2snc(C)c2Br
ACDLabs 12.01C(=O)(Nc1c(c(ns1)C)Br)NS(c2cc(C)ccc2)(=O)=O
Name:N-[(4-bromo-3-methyl-1,2-thiazol-5-yl)carbamoyl]-3-methylbenzene-1-sulfonamide
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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