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SummaryGeometryRelated PDB entries

8VP

Summary
Name:2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
Synonyms:MBX-2982
Formula:C22 H24 N8 O S
Formal charge:0
Formula weight:448.544 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(1,2,3,4-tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C22H24N8OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3
InChIKeyInChI1.03NFTMKHWBOINJGM-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3
SMILESCACTVS3.385CCc1cnc(nc1)N2CCC(CC2)c3scc(COc4ccc(cc4)n5cnnn5)n3
SMILES_CANONICALOpenEye OEToolkits2.0.7CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5
SMILESOpenEye OEToolkits2.0.7CCc1cnc(nc1)N2CCC(CC2)c3nc(cs3)COc4ccc(cc4)n5cnnn5

227344

數據於2024-11-13公開中

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