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Summary

Name:(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
Formula:C18 H24 N4 O5 S
Formal charge:0
Molecular weight:408.472 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3S,4S)-N-[(2E)-2-iminoethyl]-4-(morpholin-4-ylcarbonyl)-1-(phenylsulfonyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits1.7.6(3S,4S)-N-(2-azanylideneethyl)-4-morpholin-4-ylcarbonyl-1-(phenylsulfonyl)pyrrolidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCOCC1)C3C(C(=O)NCC=[N@H])CN(S(=O)(=O)c2ccccc2)C3
InChIInChI1.03InChI=1S/C18H24N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-6,15-16,19H,7-13H2,(H,20,23)/b19-6+/t15-,16-/m1/s1
InChIKeyInChI1.03WRVODTAPCBNKHV-DRTXVBNMSA-N
SMILES_CANONICALCACTVS3.385N=CCNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
SMILESCACTVS3.385N=CCNC(=O)[CH]1CN(C[CH]1C(=O)N2CCOCC2)[S](=O)(=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.7.6[H]/N=C/CNC(=O)[C@@H]1CN(C[C@H]1C(=O)N2CCOCC2)S(=O)(=O)c3ccccc3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)N2CC(C(C2)C(=O)N3CCOCC3)C(=O)NCC=N
167132
PDB entries from 2020-07-29