SEQ2FUN

BioLiP

PDB CCD ID: TKX
Number of entries in BioLiP: 2
Chemical formula: C13 H8 Br Cl N2 O4
InChI: InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2
InChIKey: CNGABJMZUSIMFZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7c1cc(c(cc1COc2cc(cnc2C=O)Br)[N+](=O)[O-])Cl
CACTVS 3.385[O-][N+](=O)c1cc(COc2cc(Br)cnc2C=O)ccc1Cl
Name:5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).