UB2/PRD_000651

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

Created: 2009-02-05
Last modified:  2011-06-04

UB2/PRD_000651 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3FVP.

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count3
Bond Count57
Aromatic Bond Count6
2D diagram of UB2
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Chemical Component Summary

NameN-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-alanyl-L-leucine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[(hydroxy-(phenylmethoxycarbonylaminomethyl)phosphoryl)amino]propanoyl]amino]-4-methyl-pentanoic acid
FormulaC18 H28 N3 O7 P
Molecular Weight429.405
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C)CC(C)C
SMILESCACTVS3.341CC(C)C[CH](NC(=O)[CH](C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
SMILESOpenEye OEToolkits1.5.0CC(C)CC(C(=O)O)NC(=O)C(C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.341 CC(C)C[C@H](NC(=O)[C@H](C)N[P@](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C)N[P@](=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C18H28N3O7P/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27)/t13-,15-/m0/s1
InChIKeyInChI1.03 RFIATXCLWWIOFV-ZFWWWQNUSA-N

Related Resource References

Resource NameReference
PubChem 44608006
ChEMBL CHEMBL1236532