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Summary

Name:N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide
Formula:C22 H34 N6 O4 S
Formal charge:0
Molecular weight:478.608 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide
OpenEye OEToolkits1.7.2(2S)-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methylsulfonylamino)-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3
InChIInChI1.03InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1
InChIKeyInChI1.03UCVAQBJLJIKTFJ-MOPGFXCFSA-N
SMILES_CANONICALCACTVS3.370C[S](=O)(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCC3CCN(CC3)C(N)=N
SMILESCACTVS3.370C[S](=O)(=O)N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
SMILES_CANONICALOpenEye OEToolkits1.7.2[H]/N=C(\N)/N1CCC(CC1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)NS(=O)(=O)C
SMILESOpenEye OEToolkits1.7.2CS(=O)(=O)NC(Cc1ccccc1)C(=O)N2CCCC2C(=O)NCC3CCN(CC3)C(=N)N
169117
PDB entries from 2020-09-23