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BioLiP

PDB CCD ID: C64
Number of entries in BioLiP: 6
Chemical formula: C18 H13 Br N4 O S
InChI: InChI=1S/C18H13BrN4OS/c19-12-5-7-13(8-6-12)21-16(24)11-23-15-4-2-1-3-14(15)22-17(23)18-20-9-10-25-18/h1-10H,11H2,(H,21,24)
InChIKey: GUHIASUSWSGRHY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Brc1ccc(NC(=O)Cn2c3ccccc3nc2c4sccn4)cc1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(n2CC(=O)Nc3ccc(cc3)Br)c4nccs4
Name:N-(4-bromophenyl)-2-[2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]acetamide
ChEMBL: CHEMBL1231618
ZINC: ZINC000058632604
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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