MJK

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Summary

Name:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
Formula:C19 H22 Br N3 O2 S
Formal charge:0
Molecular weight:436.366 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C19H22BrN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1
InChIKeyInChI1.03HHWGPQDAJQABMP-CVEARBPZSA-N
SMILES_CANONICALCACTVS3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3sc(Br)cc3
SMILESCACTVS3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Br)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(s3)Br)N
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(s3)Br)N
171916
PDB entries from 2020-12-02