BioLiP

PDB

BioLiP

PDB CCD ID:

PGJ

Number of entries in BioLiP:

Chemical formula:

C22 H18 F N3 O5

InChI:

InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3

InChIKey:

ZSOXFJURLPCSOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCOCN1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccnc(n3)Oc4ccccc4O
ACDLabs 10.04	Fc4ccc(C=1C(=O)ON(C=1c3nc(Oc2ccccc2O)ncc3)COCC)cc4
OpenEye OEToolkits 1.5.0	CCOC[N@]1C(=C(C(=O)O1)c2ccc(cc2)F)c3ccnc(n3)Oc4ccccc4O
CACTVS 3.341	CCOCN1OC(=O)C(=C1c2ccnc(Oc3ccccc3O)n2)c4ccc(F)cc4

Name:

2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE

ChEMBL:

CHEMBL371491

DrugBank:

DB08395

ZINC:

ZINC000016051715

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).