BioLiP

PDB

BioLiP

PDB CCD ID:

I3K

Number of entries in BioLiP:

Chemical formula:

C24 H18 Cl N3 O4

InChI:

InChI=1S/C24H18ClN3O4/c1-29-22-12-17-18(13-23(22)30-2)26-10-9-20(17)31-16-7-8-21-19(11-16)28-24(32-21)27-15-5-3-14(25)4-6-15/h3-13H,1-2H3,(H,27,28)

InChIKey:

ZCCVUGDQCAGCAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2nccc(Oc3ccc4oc(Nc5ccc(Cl)cc5)nc4c3)c2cc1OC
OpenEye OEToolkits 1.7.6	COc1cc2c(ccnc2cc1OC)Oc3ccc4c(c3)nc(o4)Nc5ccc(cc5)Cl
ACDLabs 12.01	Clc1ccc(cc1)Nc4nc5cc(Oc2c3cc(OC)c(OC)cc3ncc2)ccc5o4

Name:

N-(4-chlorophenyl)-5-[(6,7-dimethoxyquinolin-4-yl)oxy]-1,3-benzoxazol-2-amine

ChEMBL:

CHEMBL3809422

ZINC:

ZINC000095921315

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).