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BioLiP Library

PDB CCD ID: K74
Number of entries in BioLiP: 1
Chemical formula: C11 H9 Br4 N3 O S
InChI: InChI=1S/C11H9Br4N3OS/c1-16-4(19)3-20-11-17-9-7(14)5(12)6(13)8(15)10(9)18(11)2/h3H2,1-2H3,(H,16,19)
InChIKey: WQKFCQSISPMQST-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CNC(=O)CSc1nc2c(n1C)c(c(c(c2Br)Br)Br)Br
CACTVS 3.352CNC(=O)CSc1nc2c(Br)c(Br)c(Br)c(Br)c2n1C
Name:N-methyl-2-[(4,5,6,7-tetrabromo-1-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
ZINC: ZINC000058649844
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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