BioLiP

PDB

BioLiP

PDB CCD ID:

333

Number of entries in BioLiP:

Chemical formula:

C20 H14 N4 O4

InChI:

InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

InChIKey:

XPXGYINSBORUMM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O4c5ccc(Oc3nc(Oc2ccc(n1ccnc1)cc2)ncc3)cc5OC4
CACTVS 3.341	C1Oc2ccc(Oc3ccnc(Oc4ccc(cc4)n5ccnc5)n3)cc2O1
OpenEye OEToolkits 1.5.0	c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5

Name:

4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE

ChEMBL:

CHEMBL243978

DrugBank:

DB07008

ZINC:

ZINC000000593137

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).