0EM/PRD_000264

N-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3- methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide

Created: 2008-09-14
Last modified:  2021-03-13

0EM/PRD_000264 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GVW.

Chemical Details

Formal Charge1
Atom Count98
Chiral Atom Count5
Bond Count99
Aromatic Bond Count11
2D diagram of 0EM
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Chemical Component Summary

NameN-(tert-butoxycarbonyl)-L-phenylalanyl-N-{(1S)-1-[(R)-hydroxy(2-{[(2S)-2-methylbutyl]amino}-2-oxoethyl)phosphoryl]-3- methylbutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide
SynonymsPD-130,328
Systematic Name (OpenEye OEToolkits)[(1R)-1-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-3-methyl-butyl]-[2-[[(2S)-2-methylbutyl]amino]-2-oxo-ethyl]phosphinic acid
FormulaC32 H52 N6 O7 P
Molecular Weight663.765
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCC(C)CC)CP(=O)(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC(C)C
SMILESCACTVS3.341CC[CH](C)CNC(=O)C[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](Cc1c[nH]c[nH+]1)NC(=O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C
Canonical SMILESCACTVS3.341 CC[C@H](C)CNC(=O)C[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C
InChIInChI1.03 InChI=1S/C32H51N6O7P/c1-8-22(4)17-34-27(39)19-46(43,44)28(14-21(2)3)38-30(41)26(16-24-18-33-20-35-24)36-29(40)25(15-23-12-10-9-11-13-23)37-31(42)45-32(5,6)7/h9-13,18,20-22,25-26,28H,8,14-17,19H2,1-7H3,(H,33,35)(H,34,39)(H,36,40)(H,37,42)(H,38,41)(H,43,44)/p+1/t22-,25-,26-,28+/m0/s1
InChIKeyInChI1.03 ZQDBBPUTYSTPQE-DYYCDWSUSA-O

Related Resource References

Resource NameReference
PubChem 137347853