BioLiP

PDB

BioLiP

PDB CCD ID:

Q5X

Number of entries in BioLiP:

Chemical formula:

C25 H21 Cl F2 N2 O4

InChI:

InChI=1S/C25H21ClF2N2O4/c1-33-23-5-3-2-4-15(23)11-29-24(31)18-9-17(19(26)10-20(18)27)25(32)30-22-7-6-14(8-21(22)28)16-12-34-13-16/h2-10,16H,11-13H2,1H3,(H,29,31)(H,30,32)

InChIKey:

IPAHVQOPXIBVGE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1CNC(=O)c2cc(C(=O)Nc3ccc(cc3F)C4COC4)c(Cl)cc2F
OpenEye OEToolkits 3.1.0.0	COc1ccccc1CNC(=O)c2cc(c(cc2F)Cl)C(=O)Nc3ccc(cc3F)C4COC4

Name:

4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide

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).