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BioLiP

PDB CCD ID: U1R
Number of entries in BioLiP: 2
Chemical formula: C17 H12 Br N O2
InChI: InChI=1S/C17H12BrNO2/c18-15-8-17(16(10-20)19-9-15)21-11-12-5-6-13-3-1-2-4-14(13)7-12/h1-10H,11H2
InChIKey: ISBGRJXSCWCLKR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)COc3cc(cnc3C=O)Br
CACTVS 3.385Brc1cnc(C=O)c(OCc2ccc3ccccc3c2)c1
Name:5-bromo-3-[(naphthalen-2-yl)methoxy]pyridine-2-carbaldehyde
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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