0EK/PRD_000262

6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine

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

0EK/PRD_000262 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5ER2.

Chemical Details

Formal Charge2
Atom Count145
Chiral Atom Count6
Bond Count148
Aromatic Bond Count17
2D diagram of 0EK
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Chemical Component Summary

Name6-ammonio-N-{[(2R,3R)-3-{[N-(tert-butoxycarbonyl)-L-phenylalanyl-3-(1H-imidazol-3-ium-4-yl)-L-alanyl]amino}-4- cyclohexyl-2-hydroxybutyl](2-methylpropyl)carbamoyl}-L-norleucyl-L-phenylalanine
SynonymsCP-69,799
Systematic Name (OpenEye OEToolkits)[(5S)-5-[[[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]butyl]-(2-methylpropyl)carbamoyl]amino]-6-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]amino]-6-oxo-hexyl]azanium
FormulaC50 H77 N9 O9
Molecular Weight948.201
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)C(NC(=O)N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2cnc[nH+]2)CC3CCCCC3)CCCC[NH3+])Cc4ccccc4
SMILESCACTVS3.341CC(C)CN(C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](Cc4ccccc4)C(O)=O
Canonical SMILESCACTVS3.341 CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](Cc4ccccc4)C(O)=O
InChIInChI1.03 InChI=1S/C50H75N9O9/c1-33(2)30-59(48(66)57-38(23-15-16-24-51)44(61)56-42(47(64)65)27-36-21-13-8-14-22-36)31-43(60)39(25-34-17-9-6-10-18-34)54-46(63)41(28-37-29-52-32-53-37)55-45(62)40(26-35-19-11-7-12-20-35)58-49(67)68-50(3,4)5/h7-8,11-14,19-22,29,32-34,38-43,60H,6,9-10,15-18,23-28,30-31,51H2,1-5H3,(H,52,53)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H,58,67)(H,64,65)/p+2/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyInChI1.03 QBCYEBFUOBJJAC-KHVQSSSXSA-P

Related Resource References

Resource NameReference
PubChem 137347850