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37B

Summary
Name:(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
Formula:C19 H24 N O4 P
Formal charge:0
Formula weight:361.372 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-3-[(S)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]-2-benzylpropanoic acid
OpenEye OEToolkits1.7.6(2S)-2-[[[(1R)-1-azanyl-3-phenyl-propyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C(CP(=O)(O)C(N)CCc1ccccc1)Cc2ccccc2
InChIInChI1.03InChI=1S/C19H24NO4P/c20-18(12-11-15-7-3-1-4-8-15)25(23,24)14-17(19(21)22)13-16-9-5-2-6-10-16/h1-10,17-18H,11-14,20H2,(H,21,22)(H,23,24)/t17-,18-/m1/s1
InChIKeyInChI1.03QELOIXSGJMIHBZ-QZTJIDSGSA-N
SMILES_CANONICALCACTVS3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
SMILESCACTVS3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2ccccc2)C(=O)O)O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CCC(N)P(=O)(CC(Cc2ccccc2)C(=O)O)O

218500

PDB entries from 2024-04-17

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