BioLiP

PDB

BioLiP

PDB CCD ID:

XZ4

Number of entries in BioLiP:

Chemical formula:

C20 H18 F2 N4 O6

InChI:

InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)

InChIKey:

NXNKYHOHXLLTIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
OpenEye OEToolkits 2.0.6	COc1ccc2c(n1)N(C(=O)C(=C2NCC(=O)OC)C(=O)NCc3ccc(cc3F)F)O

Name:

methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

ChEMBL:

CHEMBL4105456

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).