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BioLiP Library

PDB CCD ID: 95M
Number of entries in BioLiP: 8
Chemical formula: C12 H14 Br N3 O3 S3
InChI: InChI=1S/C12H14BrN3O3S3/c1-7(2)5-8-3-4-10(20-8)22(18,19)16-11(17)15-12-14-6-9(13)21-12/h3-4,6-7H,5H2,1-2H3,(H2,14,15,16,17)
InChIKey: ZCLMGAPJJHGZCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)Cc1ccc(s1)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
CACTVS 3.385CC(C)Cc1sc(cc1)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
ACDLabs 12.01C(=O)(NS(c1sc(CC(C)C)cc1)(=O)=O)Nc2sc(Br)cn2
Name:N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methylpropyl)thiophene-2-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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