1U4/PRD_000653

N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine

Created: 2009-01-27
Last modified:  2011-06-04

1U4/PRD_000653 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3FV4.

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count2
Bond Count68
Aromatic Bond Count12
2D diagram of 1U4
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Chemical Component Summary

NameN-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-phenylalanyl-L-leucine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid
FormulaC24 H32 N3 O7 P
Molecular Weight505.501
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)Cc2ccccc2)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
SMILESOpenEye OEToolkits1.7.0CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NP(=O)(CNC(=O)OCc2ccccc2)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N[P](O)(=O)CNC(=O)OCc2ccccc2)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)N[P@](=O)(CNC(=O)OCc2ccccc2)O
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 XQFJAKNVSJXHDS-SFTDATJTSA-N

Related Resource References

Resource NameReference
PubChem 44608005