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PRD_000653

Summary
Name:N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
Formula:C24 H32 N3 O7 P
Formal charge:0
Fomular weight:505.501
Component type:NON-POLYMER
Polymer sequences:PHQ, PGL, PHE, LEU
Non-polymer components:
BIRD class:Enzyme Inhibitor
Represented as:single molecule
Families:FAM_001022

ProgramVersionName
ACDLabs12.01N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
OpenEye OEToolkits1.7.0(2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C
SMILES_CANONICALCACTVS3.370CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.0CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CNC(=O)OCc2ccccc2)O
SMILESOpenEye OEToolkits1.7.0CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O
InChIInChI1.03InChI=1S/C24H32N3O7P/c1-17(2)13-21(23(29)30)26-22(28)20(14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1
InChIKeyInChI1.03XQFJAKNVSJXHDS-SFTDATJTSA-N

227344

数据于2024-11-13公开中

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