BioLiP

PDB

BioLiP

PDB CCD ID:

W03

Number of entries in BioLiP:

Chemical formula:

C19 H22 N2 O3

InChI:

InChI=1S/C19H22N2O3/c1-12-8-16(18-11-23-15(4)20-18)9-13(2)19(12)22-7-5-6-17-10-14(3)21-24-17/h8-11H,5-7H2,1-4H3

InChIKey:

SLPKYEWAKMNCPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	o1cc(nc1C)c3cc(c(OCCCc2onc(c2)C)c(c3)C)C
CACTVS 3.341	Cc1occ(n1)c2cc(C)c(OCCCc3onc(C)c3)c(C)c2
OpenEye OEToolkits 1.5.0	Cc1cc(cc(c1OCCCc2cc(no2)C)C)c3coc(n3)C

Name:

2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZOLYL]-PROPANYL)-4-[2-METHYL-4-ISOXAZOLYL]-PHENOL;
WIN65099

DrugBank:

DB08715

ZINC:

ZINC000006521984

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).