BioLiP

PDB

BioLiP

PDB CCD ID:

I45

Number of entries in BioLiP:

Chemical formula:

C22 H19 Br F2 N2 O3

InChI:

InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

InChIKey:

KCAJXIDMCNPGHZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Fc1ccc(c(F)c1)COC=3C=C(N(c2c(ccc(C(=O)NC)c2)C)C(=O)C=3Br)C
CACTVS 3.341	CNC(=O)c1ccc(C)c(c1)N2C(=CC(=C(Br)C2=O)OCc3ccc(F)cc3F)C
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1N2C(=CC(=C(C2=O)Br)OCc3ccc(cc3F)F)C)C(=O)NC

Name:

3-{3-bromo-4-[(2,4-difluorobenzyl)oxy]-6-methyl-2-oxopyridin-1(2H)-yl}-N,4-dimethylbenzamide

ChEMBL:

CHEMBL1088751

DrugBank:

DB07941

ZINC:

ZINC000013980453

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).