BioLiP

PDB

BioLiP

PDB CCD ID:

1S9

Number of entries in BioLiP:

Chemical formula:

C24 H20 N4 O5

InChI:

InChI=1S/C24H20N4O5/c1-32-20-11-18-19(12-21(20)33-13-22(29)30)25-14-26-23(18)27-16-7-9-17(10-8-16)28-24(31)15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,28,31)(H,29,30)(H,25,26,27)

InChIKey:

VAJKCEBFUQHYLC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCC(O)=O
ACDLabs 12.01	O=C(c1ccccc1)Nc2ccc(cc2)Nc4ncnc3c4cc(OC)c(OCC(=O)O)c3
OpenEye OEToolkits 1.7.6	COc1cc2c(cc1OCC(=O)O)ncnc2Nc3ccc(cc3)NC(=O)c4ccccc4

Name:

[(4-{[4-(benzoylamino)phenyl]amino}-6-methoxyquinazolin-7-yl)oxy]acetic acid

ChEMBL:

CHEMBL3343038

ZINC:

ZINC000212413010

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).