BioLiP

PDB

BioLiP

PDB CCD ID:

JER

Number of entries in BioLiP:

Chemical formula:

C25 H31 N3 O5

InChI:

InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1

InChIKey:

KJKKMMMRWISKRF-FQEVSTJZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
OpenEye OEToolkits 2.0.7	CCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
CACTVS 3.385	CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4
CACTVS 3.385	CCc1cc(cc(C)c1OC[CH](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4

Name:

(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol

ChEMBL:

CHEMBL4297505

DrugBank:

DB12705

ZINC:

ZINC000167253016

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).