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SummaryGeometryRelated PDB entries

JER

Summary
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
Formula:C25 H31 N3 O5
Formal charge:0
Formula weight:453.531 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(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

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=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
InChIKeyInChI1.03KJKKMMMRWISKRF-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CCc1cc(cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4
SMILESCACTVS3.385CCc1cc(cc(C)c1OC[CH](O)CO)c2noc(n2)c3cc(OC)nc(c3)C4CCCC4
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1cc(cc(c1OC[C@H](CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4
SMILESOpenEye OEToolkits2.0.7CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4

222415

PDB entries from 2024-07-10

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