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151

Summary
Name:(2S)-3-METHYL-2-((2R,3S)-3-[(METHYLSULFONYL)AMINO]-1-{[2-(PYRROLIDIN-1-YLMETHYL)-1,3-OXAZOL-4-YL]CARBONYL}PYRROLIDIN-2-YL)BUTANOIC ACID
Formula:C19 H30 N4 O6 S
Formal charge:0
Formula weight:442.53 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(2S)-3-methyl-2-[(2S,3R)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid
OpenEye OEToolkits1.5.0(2S)-3-methyl-2-[(2S,3R)-3-(methylsulfonylamino)-1-[[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl]pyrrolidin-2-yl]butanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(C(C)C)C3N(C(=O)c1nc(oc1)CN2CCCC2)CCC3NS(=O)(=O)C
SMILES_CANONICALCACTVS3.341CC(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(O)=O
SMILESCACTVS3.341CC(C)[CH]([CH]1[CH](CCN1C(=O)c2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(n2)CN3CCCC3)NS(=O)(=O)C)C(=O)O
SMILESOpenEye OEToolkits1.5.0CC(C)C(C1C(CCN1C(=O)c2coc(n2)CN3CCCC3)NS(=O)(=O)C)C(=O)O
InChIInChI1.03InChI=1S/C19H30N4O6S/c1-12(2)16(19(25)26)17-13(21-30(3,27)28)6-9-23(17)18(24)14-11-29-15(20-14)10-22-7-4-5-8-22/h11-13,16-17,21H,4-10H2,1-3H3,(H,25,26)/t13-,16+,17-/m1/s1
InChIKeyInChI1.03PWBJTGRBTWYVSH-XOKHGSTOSA-N

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PDB entries from 2024-05-08

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