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BioLiP

PDB CCD ID: JER
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
OpenEye OEToolkits 2.0.7CCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
CACTVS 3.385CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4
CACTVS 3.385CCc1cc(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, Peter L 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).

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