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BioLiP

PDB CCD ID: TNI
Number of entries in BioLiP: 2
Chemical formula: C13 H8 Br2 Cl N O2
InChI: InChI=1S/C13H8Br2ClNO2/c14-9-4-13(12(6-18)17-5-9)19-7-8-1-2-11(16)10(15)3-8/h1-6H,7H2
InChIKey: OOQAVDHJTTURSY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl
CACTVS 3.385Clc1ccc(COc2cc(Br)cnc2C=O)cc1Br
ACDLabs 12.01O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(Br)c1
Name:5-bromo-3-[(3-bromo-4-chlorophenyl)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)(download the PDF file).
  • 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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