BioLiP

PDB

BioLiP

PDB CCD ID:

IX1

Number of entries in BioLiP:

Chemical formula:

C22 H19 N O8

InChI:

InChI=1S/C22H19NO8/c1-29-22(28)18-16(25)8-3-9-17(18)30-10-4-6-13-5-2-7-14(11-13)20-15(12-24)19(21(26)27)23-31-20/h2-9,11,24-25H,10,12H2,1H3,(H,26,27)/b6-4+

InChIKey:

DQSRCEFDWMQCCV-GQCTYLIASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)c1c(cccc1OCC=Cc2cccc(c2)c3c(c(no3)C(=O)O)CO)O
CACTVS 3.341	COC(=O)c1c(O)cccc1OC/C=C/c2cccc(c2)c3onc(C(O)=O)c3CO
OpenEye OEToolkits 1.5.0	COC(=O)c1c(cccc1OC\C=C\c2cccc(c2)c3c(c(no3)C(=O)O)CO)O
CACTVS 3.341	COC(=O)c1c(O)cccc1OCC=Cc2cccc(c2)c3onc(C(O)=O)c3CO
ACDLabs 10.04	O=C(O)c1noc(c1CO)c3cccc(/C=C/COc2cccc(O)c2C(=O)OC)c3

Name:

5-(3-{3-[3-HYDROXY-2-(METHOXYCARBONYL)PHENOXY]PROPENYL}PHENYL)-4-(HYDROXYMETHYL)ISOXAZOLE-3-CARBOXYLIC ACID

ChEMBL:

CHEMBL184444

DrugBank:

DB08001

ZINC:

ZINC000014954269

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).