BioLiP

PDB

BioLiP

PDB CCD ID:

U1J

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1[N+](=O)[O-])COc2cc(cnc2C=O)Br
CACTVS 3.385	Cc1ccc(COc2cc(Br)cnc2C=O)cc1[N+]([O-])=O
ACDLabs 12.01	O=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, 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).