BioLiP

PDB

BioLiP

PDB CCD ID:

A1JS8

Number of entries in BioLiP:

Chemical formula:

C28 H24 F N3 O5

InChI:

InChI=1S/C28H24FN3O5/c1-35-24-15-21-22(16-25(24)36-2)30-14-11-23(21)37-20-9-7-19(8-10-20)32-27(34)28(12-13-28)26(33)31-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,31,33)(H,32,34)

InChIKey:

ONIQOQHATWINJY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1cc2c(ccnc2cc1OC)Oc3ccc(cc3)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F
CACTVS 3.385	COc1cc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3)c2cc1OC

Name:

Cabozantinib;
~{N}1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-~{N}1'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;
ONIQOQHATWINJY-UHFFFAOYSA-N

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).