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8O5

Summary
Name:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide
Formula:C30 H36 N4 O5
Formal charge:0
Formula weight:532.631 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-~{N}-(phenylmethyl)butanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C30H36N4O5/c35-26(14-13-20-7-3-1-4-8-20)33-25(17-21-11-12-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-9-5-2-6-10-22/h1-10,13-14,21,23-25,27,36H,11-12,15-19H2,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-,27+/m0/s1
InChIKeyInChI1.03VXPGYVPTHDUTNQ-BXCMFHCISA-N
SMILES_CANONICALCACTVS3.385O[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccccc3)C(=O)NCc4ccccc4
SMILESCACTVS3.385O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.6c1ccc(cc1)CNC(=O)[C@@H]([C@H](C[C@@H]2CCNC2=O)NC(=O)[C@H](CC3CC3)NC(=O)/C=C/c4ccccc4)O
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)CNC(=O)C(C(CC2CCNC2=O)NC(=O)C(CC3CC3)NC(=O)C=Cc4ccccc4)O

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PDB entries from 2024-09-18

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