3D4

Summary
Name:N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
Formula:C33 H45 N7 O5
Formal charge:0
Formula weight:619.754 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N~2~-[4-(pyridin-3-yl)benzyl]-L-lysyl-N-[(1R,2S,3R)-1-{[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino}-1,3-dihydroxybutan-2-yl]glycinamide
OpenEye OEToolkits1.9.2(2S)-6-azanyl-N-[2-[[(1R,2S,3R)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-1,3-bis(oxidanyl)butan-2-yl]amino]-2-oxidanylidene-ethyl]-2-[(4-pyridin-3-ylphenyl)methylamino]hexanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N)C(NC(O)C(NC(=O)CNC(=O)C(NCc2ccc(c1cccnc1)cc2)CCCCN)C(O)C)Cc3ccccc3
InChIInChI1.03InChI=1S/C33H45N7O5/c1-22(41)30(33(45)39-28(31(35)43)18-23-8-3-2-4-9-23)40-29(42)21-38-32(44)27(11-5-6-16-34)37-19-24-12-14-25(15-13-24)26-10-7-17-36-20-26/h2-4,7-10,12-15,17,20,22,27-28,30,33,37,39,41,45H,5-6,11,16,18-19,21,34H2,1H3,(H2,35,43)(H,38,44)(H,40,42)/t22-,27+,28-,30+,33-/m1/s1
InChIKeyInChI1.03BRQFAWWKRPKMBL-ZQZHLTTKSA-N
SMILES_CANONICALCACTVS3.385C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NCc1ccc(cc1)c2cccnc2)[C@@H](O)N[C@H](Cc3ccccc3)C(N)=O
SMILESCACTVS3.385C[CH](O)[CH](NC(=O)CNC(=O)[CH](CCCCN)NCc1ccc(cc1)c2cccnc2)[CH](O)N[CH](Cc3ccccc3)C(N)=O
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@H]([C@@H]([C@H](N[C@H](Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)[C@H](CCCCN)NCc2ccc(cc2)c3cccnc3)O
SMILESOpenEye OEToolkits1.9.2CC(C(C(NC(Cc1ccccc1)C(=O)N)O)NC(=O)CNC(=O)C(CCCCN)NCc2ccc(cc2)c3cccnc3)O

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PDB entries from 2021-06-16