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SummaryGeometryRelated PDB entries

4OT

Summary
Name:[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
Formula:C24 H21 F N4 O2 S
Formal charge:0
Formula weight:448.513 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]{(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl}methanone
OpenEye OEToolkits1.9.2[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]-[(2S)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C1CCCN1C(c2c(sc(C)n2)c3c(cccc3)F)=O)c4oc(nn4)c5ccccc5
InChIInChI1.03InChI=1S/C24H21FN4O2S/c1-15-26-21(22(32-15)18-11-5-6-12-19(18)25)24(30)29-13-7-10-17(29)14-20-27-28-23(31-20)16-8-3-2-4-9-16/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3/t17-/m0/s1
InChIKeyInChI1.03HYBZWVLPALMACV-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[C@H]3Cc4oc(nn4)c5ccccc5
SMILESCACTVS3.385Cc1sc(c2ccccc2F)c(n1)C(=O)N3CCC[CH]3Cc4oc(nn4)c5ccccc5
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1nc(c(s1)c2ccccc2F)C(=O)N3CCC[C@H]3Cc4nnc(o4)c5ccccc5
SMILESOpenEye OEToolkits1.9.2Cc1nc(c(s1)c2ccccc2F)C(=O)N3CCCC3Cc4nnc(o4)c5ccccc5

221716

PDB entries from 2024-06-26

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