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BioLiP

PDB CCD ID: B95
Number of entries in BioLiP: 1
Chemical formula: C17 H16 Br N3 O2
InChI: InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21)
InChIKey: XWFRNTHGPRGCNS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)[nH]c(n2)CCNC(=O)COc3ccccc3Br
CACTVS 3.352Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2
Name:N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
ChEMBL: CHEMBL1173694
ZINC: ZINC000000943080
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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