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BioLiP

PDB CCD ID: LKK
Number of entries in BioLiP: 1
Chemical formula: C16 H21 Br N4 O4 S
InChI: InChI=1S/C16H21BrN4O4S/c1-3-16(4-2,26(23,24)25)15(22)18-9-14-11-21(20-19-14)10-12-5-7-13(17)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,22)(H,23,24,25)
InChIKey: XOALJRIEKUWYNB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(CC)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7CCC(CC)(C(=O)NCc1cn(nn1)Cc2ccc(cc2)Br)S(=O)(=O)O
Name:3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
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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