BioLiP

PDB

BioLiP

PDB CCD ID:

2GG

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N2 O5

InChI:

InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)

InChIKey:

JXPCDMPJCKNLBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.341	CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
ACDLabs 10.04	O=C(c2noc(c2c1ccc(OC)cc1)c3cc(Cl)c(O)cc3O)NCC

Name:

5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE

ChEMBL:

CHEMBL252124

DrugBank:

DB06964

ZINC:

ZINC000014974852

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).