BioLiP

PDB

BioLiP

PDB CCD ID:

I39

Number of entries in BioLiP:

Chemical formula:

C19 H14 F2 N2 O2

InChI:

InChI=1S/C19H14F2N2O2/c1-11-4-2-3-5-13(11)18-17(22)15(8-9-23(18)25)19(24)14-7-6-12(20)10-16(14)21/h2-10H,22H2,1H3

InChIKey:

LTGBWAXSDFOJNJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccccc1c2c(c(cc[n+]2[O-])C(=O)c3ccc(cc3F)F)N
CACTVS 3.341	Cc1ccccc1c2c(N)c(cc[n+]2[O-])C(=O)c3ccc(F)cc3F
ACDLabs 10.04	Fc1ccc(c(F)c1)C(=O)c3cc[n+]([O-])c(c2c(cccc2)C)c3N

Name:

[3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone

ChEMBL:

CHEMBL551717

ZINC:

ZINC000039298649

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).