UB3/PRD_000652

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

Created: 2008-12-22
Last modified:  2011-06-04

UB3/PRD_000652 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3FLF.

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count2
Bond Count63
Aromatic Bond Count6
2D diagram of UB3
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Chemical Component Summary

NameN-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-valyl-L-leucine
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-2-[[hydroxy(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoic acid
FormulaC20 H32 N3 O7 P
Molecular Weight457.458
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)C(C)C)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O
SMILESOpenEye OEToolkits1.7.0CC(C)CC(C(=O)O)NC(=O)C(C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(C)C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N[P@](=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C20H32N3O7P/c1-13(2)10-16(19(25)26)22-18(24)17(14(3)4)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1
InChIKeyInChI1.03 NFEZDCCCWWWKAJ-IRXDYDNUSA-N

Related Resource References

Resource NameReference
PubChem 44543634