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SummaryGeometryRelated PDB entries

SX3

Summary
Name:4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
Formula:C14 H19 Br N2 O
Formal charge:0
Formula weight:311.217 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
OpenEye OEToolkits1.5.0(2-amino-5-bromo-phenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
SMILES_CANONICALCACTVS3.341C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N
SMILESCACTVS3.341C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C
SMILESOpenEye OEToolkits1.5.0CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C
InChIInChI1.03InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKeyInChI1.03IUPOWBZLJSPZFT-AOOOYVTPSA-N

222415

PDB entries from 2024-07-10

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