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BioLiP

PDB CCD ID: 0TJ
Number of entries in BioLiP: 0
Chemical formula: C15 H15 Br4 N3 O3
InChI: InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)
InChIKey: WSKNAZVGFRRIPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br
ACDLabs 12.01O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
CACTVS 3.385OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
Name:N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
ZINC: ZINC000098207866
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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