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SummaryGeometryRelated PDB entries

0GX

Summary
Name:{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
Formula:C23 H28 Br F N2 O2 S
Formal charge:0
Formula weight:495.448 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
OpenEye OEToolkits1.7.6[(1R,5S)-3-[5-(aminomethyl)-2-fluoranyl-phenyl]-8-azabicyclo[3.2.1]octan-8-yl]-(4-bromanyl-3-methyl-5-propoxy-thiophen-2-yl)methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
InChIInChI1.03InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
InChIKeyInChI1.03SZKGHXMOYDKXPX-OSYLJGHBSA-N
SMILES_CANONICALCACTVS3.370CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F
SMILESCACTVS3.370CCCOc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)c4cc(CN)ccc4F
SMILES_CANONICALOpenEye OEToolkits1.7.6CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br
SMILESOpenEye OEToolkits1.7.6CCCOc1c(c(c(s1)C(=O)N2C3CCC2CC(C3)c4cc(ccc4F)CN)C)Br

218853

PDB entries from 2024-04-24

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