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10P

Summary
Name:D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
Formula:C21 H27 N4 O2
Formal charge:1
Formula weight:367.465 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide
OpenEye OEToolkits1.7.0(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-3-yl)methyl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccc[n+](c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES_CANONICALCACTVS3.370C[n+]1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1
SMILESCACTVS3.370C[n+]1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1
SMILES_CANONICALOpenEye OEToolkits1.7.0C[n+]1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
SMILESOpenEye OEToolkits1.7.0C[n+]1cccc(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
InChIInChI1.03InChI=1S/C21H26N4O2/c1-24-11-5-9-17(15-24)14-23-20(26)19-10-6-12-25(19)21(27)18(22)13-16-7-3-2-4-8-16/h2-5,7-9,11,15,18-19H,6,10,12-14,22H2,1H3/p+1/t18-,19+/m1/s1
InChIKeyInChI1.03RQARGWNLRRMMGY-MOPGFXCFSA-O

222415

PDB entries from 2024-07-10

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