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BioLiP

PDB CCD ID: RO5
Number of entries in BioLiP: 8
Chemical formula: C12 H12 Br N3 O3 S2
InChI: InChI=1S/C12H12BrN3O3S2/c1-2-8-4-3-5-9(6-8)21(18,19)16-11(17)15-12-14-7-10(13)20-12/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKey: CDARLLLKPJHKBU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCc1cccc(c1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
CACTVS 3.352CCc1cccc(c1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 10.04Brc1sc(nc1)NC(=O)NS(=O)(=O)c2cccc(c2)CC
Name:N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-3-ethylbenzenesulfonamide
ChEMBL: CHEMBL589137
ZINC: ZINC000045339545
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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