U5G

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Summary

Name:boceprevir (bound form)
Synonyms:(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:C27 H47 N5 O5
Formal charge:0
Molecular weight:521.693 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R,2S,5S)-N-[(2S,3R)-4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl]-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
OpenEye OEToolkits2.0.7(1~{R},2~{S},5~{S})-~{N}-[(3~{R})-4-azanyl-1-cyclobutyl-3-oxidanyl-4-oxidanylidene-butan-2-yl]-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(NC(C)(C)C)(=O)NC(C(C)(C)C)C(=O)N1CC3C(C1C(=O)NC(CC2CCC2)C(O)C(=O)N)C3(C)C
InChIInChI1.03InChI=1S/C27H47N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-20,33H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16-,17-,18-,19+,20+/m0/s1
InChIKeyInChI1.03FEBWCINGHXXUCV-GFLQDLJJSA-N
SMILES_CANONICALCACTVS3.385CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
SMILESCACTVS3.385CC(C)(C)NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)[CH](O)C(N)=O)C2(C)C)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)[C@H](C(=O)N)O)C
SMILESOpenEye OEToolkits2.0.7CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(C(=O)N)O)C
170172
PDB entries from 2020-10-21