0ZQ/PRD_000383

BOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2

Created: 2008-08-12
Last modified:  2011-06-04

0ZQ/PRD_000383 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1LZQ.

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Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count4
Bond Count101
Aromatic Bond Count18
2D diagram of 0ZQ
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Chemical Component Summary

NameBOC-PHE-PSI[CH2CH2NH]-PHE-GLU-PHE-NH2
Systematic Name (OpenEye OEToolkits)(4S)-5-[[(2S)-1-azanyl-1-oxo-3-phenyl-propan-2-yl]amino]-4-[[(2S)-2-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenyl-butyl]amino]-3-phenyl-propanoyl]amino]-5-oxo-pentanoic acid
FormulaC38 H49 N5 O7
Molecular Weight687.825
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(NC(=O)C(NC(=O)C(NCCC(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc2ccccc2)CCC(=O)O)Cc3ccccc3
SMILESCACTVS3.370CC(C)(C)OC(=O)N[CH](CCN[CH](Cc1ccccc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.0CC(C)(C)OC(=O)NC(CCNC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N)Cc3ccccc3
Canonical SMILESCACTVS3.370 CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.0 CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N)Cc3ccccc3
InChIInChI1.03 InChI=1S/C38H49N5O7/c1-38(2,3)50-37(49)41-29(23-26-13-7-4-8-14-26)21-22-40-32(25-28-17-11-6-12-18-28)36(48)42-30(19-20-33(44)45)35(47)43-31(34(39)46)24-27-15-9-5-10-16-27/h4-18,29-32,40H,19-25H2,1-3H3,(H2,39,46)(H,41,49)(H,42,48)(H,43,47)(H,44,45)/t29-,30+,31+,32+/m1/s1
InChIKeyInChI1.03 CBWQRQVEXJTNOT-ZLESDFJESA-N

Related Resource References

Resource NameReference
PubChem 447028
ChEMBL CHEMBL215431