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BioLiP

PDB CCD ID: A1AEW
Number of entries in BioLiP: 1
Chemical formula: C16 H15 Br N4 O4 S
InChI: InChI=1S/C16H15BrN4O4S/c1-24-13-8-7-11(17)9-12(13)21-10-16(18-20-21)19-26(22,23)15-6-4-3-5-14(15)25-2/h3-10,19H,1-2H3
InChIKey: IRKPLEYYYNJDLW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1S(=O)(=O)Nc2cn(nn2)c3cc(ccc3OC)Br
CACTVS 3.385COc1ccc(Br)cc1n2cc(N[S](=O)(=O)c3ccccc3OC)nn2
ACDLabs 12.01COc1ccccc1S(=O)(=O)Nc1cn(nn1)c1cc(Br)ccc1OC
Name:N-[(1M)-1-(5-bromo-2-methoxyphenyl)-1H-1,2,3-triazol-4-yl]-2-methoxybenzene-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).
  • 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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