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SummaryGeometryRelated PDB entries

0H7

Summary
Name:(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
Formula:C16 H17 Cl2 N O S2
Formal charge:0
Formula weight:374.348 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
OpenEye OEToolkits1.7.6[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-bis(5-chloranylthiophen-2-yl)methanol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
InChIInChI1.03InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1
InChIKeyInChI1.03ZDHSJVXBNDEQSR-NSHDSACASA-N
SMILES_CANONICALCACTVS3.370OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
SMILESCACTVS3.370OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl
SMILESOpenEye OEToolkits1.7.6c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl

218500

数据于2024-04-17公开中

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