UBT/PRD_000986

N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYLGLYCINE

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

UBT/PRD_000986 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3T8G.

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count1
Bond Count54
Aromatic Bond Count6
2D diagram of UBT
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Chemical Component Summary

NameN-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYLGLYCINE
Systematic Name (OpenEye OEToolkits)2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]ethanoic acid
FormulaC17 H26 N3 O7 P
Molecular Weight415.378
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NCC(O)=O
SMILESOpenEye OEToolkits1.7.2CC(C)CC(C(=O)NCC(=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)NCC(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 CC(C)C[C@@H](C(=O)NCC(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1
InChIKeyInChI1.03 NGPZALJIIRWBPS-AWEZNQCLSA-N

Related Resource References

Resource NameReference
PubChem 57411966
ChEMBL CHEMBL2219858