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BioLiP

PDB CCD ID: YR9
Number of entries in BioLiP: 4
Chemical formula: C17 H18 Br N3 O4 S
InChI: InChI=1S/C17H18BrN3O4S/c1-12(22)19-10-9-13-5-7-16(8-6-13)26(24,25)21-17(23)20-15-4-2-3-14(18)11-15/h2-8,11H,9-10H2,1H3,(H,19,22)(H2,20,21,23)
InChIKey: AXXRNELZCKOELA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)NCCc1ccc(cc1)[S](=O)(=O)NC(=O)Nc2cccc(Br)c2
OpenEye OEToolkits 2.0.7CC(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccc(c2)Br
Name:N-[2-[4-[(3-bromophenyl)carbamoylsulfamoyl]phenyl]ethyl]ethanamide
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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