BioLiP

PDB

BioLiP

PDB CCD ID:

U1R

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	O=Cc1ncc(Br)cc1OCc1cc2ccccc2cc1
OpenEye OEToolkits 2.0.7	c1ccc2cc(ccc2c1)COc3cc(cnc3C=O)Br
CACTVS 3.385	Brc1cnc(C=O)c(OCc2ccc3ccccc3c2)c1

Name:

5-bromo-3-[(naphthalen-2-yl)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).