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77B

Summary
Name:BENZYL N-({(2S,3S)-3-[(BENZYLAMINO)CARBONYL]OXIRAN-2-YL}CARBONYL)-L-ISOLEUCYL-L-PROLINATE
Synonyms:CA077
N-(L-3-TRANS-BENZYLCARBAMOYLOXIRANE-2-CARBONYL)-L-ISOLEUCYL-L-PROLINE BENZYL ESTER
Formula:C29 H35 N3 O6
Formal charge:0
Formula weight:521.605 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04benzyl N-{[(2S,3S)-3-(benzylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate
OpenEye OEToolkits1.5.0phenylmethyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(phenylmethylcarbamoyl)oxiran-2-yl]carbonylamino]pentanoyl]pyrrolidine-2-carboxylate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(NC(C(=O)N2C(C(=O)OCc1ccccc1)CCC2)C(C)CC)C4OC4C(=O)NCc3ccccc3
SMILES_CANONICALCACTVS3.341CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc2ccccc2)C(=O)N3CCC[C@H]3C(=O)OCc4ccccc4
SMILESCACTVS3.341CC[CH](C)[CH](NC(=O)[CH]1O[CH]1C(=O)NCc2ccccc2)C(=O)N3CCC[CH]3C(=O)OCc4ccccc4
SMILES_CANONICALOpenEye OEToolkits1.5.0CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)OCc2ccccc2)NC(=O)[C@@H]3[C@H](O3)C(=O)NCc4ccccc4
SMILESOpenEye OEToolkits1.5.0CCC(C)C(C(=O)N1CCCC1C(=O)OCc2ccccc2)NC(=O)C3C(O3)C(=O)NCc4ccccc4
InChIInChI1.03InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1
InChIKeyInChI1.03NFVQITLYIOBLMG-WIGBTLJFSA-N

223532

PDB entries from 2024-08-07

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