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3LW

Summary
Name:(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
Formula:C15 H21 Br N S
Formal charge:1
Formula weight:327.303 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3s,5s,7s)-N-[(5-bromothiophen-2-yl)methyl]tricyclo[3.3.1.1~3,7~]decan-1-aminium
OpenEye OEToolkits1.7.61-adamantyl-[(5-bromanylthiophen-2-yl)methyl]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc1sc(cc1)C[NH2+]C34CC2CC(CC(C2)C3)C4
InChIInChI1.03InChI=1S/C15H20BrNS/c16-14-2-1-13(18-14)9-17-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12,17H,3-9H2/p+1/t10-,11+,12-,15-
InChIKeyInChI1.03IEDXEJPASCHMKZ-WUQLGEGHSA-O
SMILES_CANONICALCACTVS3.385Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
SMILESCACTVS3.385Brc1sc(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br
SMILESOpenEye OEToolkits1.7.6c1cc(sc1C[NH2+]C23CC4CC(C2)CC(C4)C3)Br

224201

PDB entries from 2024-08-28

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