UBW/PRD_000983

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

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

UBW/PRD_000983 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3T8C.

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count63
Aromatic Bond Count6
2D diagram of UBW
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Chemical Component Summary

NameN-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL-L-NORVALINE
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]pentanoic acid
FormulaC20 H32 N3 O7 P
Molecular Weight457.458
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CCC
SMILESCACTVS3.370CCC[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
SMILESOpenEye OEToolkits1.7.2CCCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.370 CCC[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 CCC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C20H32N3O7P/c1-4-8-16(19(25)26)22-18(24)17(11-14(2)3)23-31(28,29)13-21-20(27)30-12-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
InChIKeyInChI1.03 NARUKCIBPXPBKJ-IRXDYDNUSA-N

Related Resource References

Resource NameReference
PubChem 57411963
ChEMBL CHEMBL3558976