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BioLiP

PDB CCD ID: DIJ
Number of entries in BioLiP: 6
Chemical formula: C9 H9 Br O
InChI: InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKey: RXZJWVPNFPPSEM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCC=O)Br
CACTVS 3.385Brc1ccc(CCC=O)cc1
Name:3-(4-bromophenyl)propanal
ZINC: ZINC000019682858
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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