BioLiP

PDB

BioLiP

PDB CCD ID:

1MB

Number of entries in BioLiP:

Chemical formula:

C21 H12 F5 N3 O2

InChI:

InChI=1S/C21H12F5N3O2/c22-13-4-3-12(17(23)8-13)10-29-11-28-19(30)15-9-14(5-6-18(15)29)31-20-16(21(24,25)26)2-1-7-27-20/h1-9,11H,10H2

InChIKey:

SWXDHFLZCMRYEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Fc1ccc(CN2C=NC(=O)c3cc(Oc4ncccc4C(F)(F)F)ccc23)c(F)c1
OpenEye OEToolkits 1.7.6	c1cc(c(nc1)Oc2ccc3c(c2)C(=O)N=CN3Cc4ccc(cc4F)F)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c4cccnc4Oc3ccc1c(C(=O)N=CN1Cc2ccc(F)cc2F)c3

Name:

1-(2,4-difluorobenzyl)-6-{[3-(trifluoromethyl)pyridin-2-yl]oxy}quinazolin-4(1H)-one

ChEMBL:

CHEMBL2403340

ZINC:

ZINC000095920688

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).