BioLiP

PDB

BioLiP

PDB CCD ID:

66L

Number of entries in BioLiP:

Chemical formula:

C31 H29 F2 N5 O5

InChI:

InChI=1S/C31H29F2N5O5/c32-20-1-3-21(4-2-20)36-29(39)31(8-9-31)30(40)37-22-5-6-27(24(33)17-22)43-26-7-10-34-25-18-28(35-19-23(25)26)42-16-13-38-11-14-41-15-12-38/h1-7,10,17-19H,8-9,11-16H2,(H,36,39)(H,37,40)

InChIKey:

GGMOWJSRHCAARI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3ccc(Oc4ccnc5cc(OCCN6CCOCC6)ncc45)c(F)c3)cc1
ACDLabs 12.01	C1COCCN1CCOc2cc3c(cn2)c(ccn3)Oc4ccc(cc4F)NC(C6(C(=O)Nc5ccc(F)cc5)CC6)=O
OpenEye OEToolkits 2.0.4	c1cc(ccc1NC(=O)C2(CC2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4cnc(c5)OCCN6CCOCC6)F

Name:

N-[3-fluoro-4-({7-[2-(morpholin-4-yl)ethoxy]-1,6-naphthyridin-4-yl}oxy)phenyl]-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

ZINC:

ZINC000584905218

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).