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BioLiP

PDB CCD ID: U1J
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Br N2 O4
InChI: InChI=1S/C14H11BrN2O4/c1-9-2-3-10(4-13(9)17(19)20)8-21-14-5-11(15)6-16-12(14)7-18/h2-7H,8H2,1H3
InChIKey: IEPAGAQTUCUSCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br
CACTVS 3.385Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O
ACDLabs 12.01O=Cc1ncc(Br)cc1OCc1ccc(C)c(c1)[N+]([O-])=O
Name:5-bromo-3-[(4-methyl-3-nitrophenyl)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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