BioLiP

PDB

BioLiP

PDB CCD ID:

P36

Number of entries in BioLiP:

Chemical formula:

C19 H16 Br N O2

InChI:

InChI=1S/C19H16BrNO2/c20-18-17(23-14-16-9-5-2-6-10-16)11-12-21(19(18)22)13-15-7-3-1-4-8-15/h1-12H,13-14H2

InChIKey:

VBZTXJCTVYBOKW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CN2C=CC(=C(C2=O)Br)OCc3ccccc3
ACDLabs 10.04	BrC2=C(OCc1ccccc1)C=CN(C2=O)Cc3ccccc3
CACTVS 3.341	BrC1=C(OCc2ccccc2)C=CN(Cc3ccccc3)C1=O

Name:

1-benzyl-4-(benzyloxy)-3-bromopyridin-2(1H)-one

ChEMBL:

CHEMBL1095447

ZINC:

ZINC000034270053

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).