UBY/PRD_000981

N-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-ALANINE

Created: 2011-08-03
Last modified:  2011-08-03

UBY/PRD_000981 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3T74.

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count57
Aromatic Bond Count6
2D diagram of UBY
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Chemical Component Summary

NameN-[(S)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-ALANINE
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
FormulaC18 H28 N3 O7 P
Molecular Weight429.405
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C
SMILESCACTVS3.370CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C)C(O)=O
SMILESOpenEye OEToolkits1.7.2CC(C)CC(C(=O)NC(C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C18H28N3O7P/c1-12(2)9-15(16(22)20-13(3)17(23)24)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 DVNAMUNBHDIPLR-ZFWWWQNUSA-N

Related Resource References

Resource NameReference
PubChem 5492580
ChEMBL CHEMBL2219859