UBZ/PRD_000982

(2S)-2-({N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL}AMINO)BUTANOIC ACID

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

UBZ/PRD_000982 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3T87.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count60
Aromatic Bond Count6
2D diagram of UBZ
Toggle HydrogenToggle Labels

Chemical Component Summary

Name(2S)-2-({N-[(R)-({[(BENZYLOXY)CARBONYL]AMINO}METHYL)(HYDROXY)PHOSPHORYL]-L-LEUCYL}AMINO)BUTANOIC ACID
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
FormulaC19 H30 N3 O7 P
Molecular Weight443.431
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CC
SMILESCACTVS3.370CC[CH](NC(=O)[CH](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
SMILESOpenEye OEToolkits1.7.2CCC(C(=O)O)NC(=O)C(CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILESCACTVS3.370 CC[C@H](NC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.2 CC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
InChIInChI1.03 InChI=1S/C19H30N3O7P/c1-4-15(18(24)25)21-17(23)16(10-13(2)3)22-30(27,28)12-20-19(26)29-11-14-8-6-5-7-9-14/h5-9,13,15-16H,4,10-12H2,1-3H3,(H,20,26)(H,21,23)(H,24,25)(H2,22,27,28)/t15-,16-/m0/s1
InChIKeyInChI1.03 MAJTVQOCKLWFFD-HOTGVXAUSA-N

Related Resource References

Resource NameReference
PubChem 57411962
ChEMBL CHEMBL3558975