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SummaryGeometryRelated PDB entries

A1B40

Summary
Name:(1R,5R)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide
Formula:C15 H18 N2 O2 S
Formal charge:0
Formula weight:290.381 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(1R,5R)-3-{[2-(methylsulfanyl)phenyl]acetyl}-3-azabicyclo[3.1.0]hexane-1-carboxamide
OpenEye OEToolkits3.1.0.0(1~{R},5~{R})-3-[2-(2-methylsulfanylphenyl)ethanoyl]-3-azabicyclo[3.1.0]hexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(Cc1ccccc1SC)N1CC2CC2(C1)C(N)=O
InChIInChI1.06InChI=1S/C15H18N2O2S/c1-20-12-5-3-2-4-10(12)6-13(18)17-8-11-7-15(11,9-17)14(16)19/h2-5,11H,6-9H2,1H3,(H2,16,19)/t11-,15-/m0/s1
InChIKeyInChI1.06AOZJVCFGWITQNR-NHYWBVRUSA-N
SMILES_CANONICALCACTVS3.385CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(N)=O
SMILESCACTVS3.385CSc1ccccc1CC(=O)N2C[CH]3C[C]3(C2)C(N)=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CSc1ccccc1CC(=O)N2C[C@@H]3C[C@@]3(C2)C(=O)N
SMILESOpenEye OEToolkits3.1.0.0CSc1ccccc1CC(=O)N2CC3CC3(C2)C(=O)N

248636

PDB entries from 2026-02-04

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