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BioLiP

PDB CCD ID: A1APN
Number of entries in BioLiP: 2
Chemical formula: C22 H16 Br N O4
InChI: InChI=1S/C22H16BrNO4/c23-17-9-5-4-8-15(17)22(26)24-18-13-20-19(27-10-11-28-20)12-16(18)21(25)14-6-2-1-3-7-14/h1-9,12-13H,10-11H2,(H,24,26)
InChIKey: CDFCUHNJNPTGMX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4ccccc4Br)OCCO3
ACDLabs 12.01Brc1ccccc1C(=O)Nc1cc2OCCOc2cc1C(=O)c1ccccc1
Name:N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide
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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