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BioLiP

PDB CCD ID: 95S
Number of entries in BioLiP: 8
Chemical formula: C12 H14 Br N3 O4 S3
InChI: InChI=1S/C12H14BrN3O4S3/c1-7-5-10(21-8(7)3-4-20-2)23(18,19)16-11(17)15-12-14-6-9(13)22-12/h5-6H,3-4H2,1-2H3,(H2,14,15,16,17)
InChIKey: GYLXXAGXBDRUHI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COCCc1sc(cc1C)[S](=O)(=O)NC(=O)Nc2sc(Br)cn2
OpenEye OEToolkits 2.0.6Cc1cc(sc1CCOC)S(=O)(=O)NC(=O)Nc2ncc(s2)Br
ACDLabs 12.01C(=O)(NS(c1cc(c(CCOC)s1)C)(=O)=O)Nc2sc(cn2)Br
Name:N-[(5-bromo-1,3-thiazol-2-yl)carbamoyl]-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
ChEMBL: CHEMBL590361
ZINC: ZINC000045336014
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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