PRD_002127

C6H5(CH2)8-derivatized peptide inhibitor

Created:2014-11-04
Last modified:  2020-06-27

PRD_002127 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4WHH.

Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count4
Bond Count113
Aromatic Bond Count17
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Chemical Component Summary

NameC6H5(CH2)8-derivatized peptide inhibitor
Systematic Name (OpenEye OEToolkits)[(2R,3S)-4-azanyl-3-[[(2S)-2-[[(2S)-2-[3-[[4-(hydroxymethyl)phenyl]carbonylamino]propanoylamino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-butan-2-yl] dihydrogen phosphate
FormulaC38 H54 N7 O11 P
Molecular Weight815.849
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OC(C)C(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)CCNC(=O)c1ccc(cc1)CO)Cc2cncn2CCCCCCCCc3ccccc3)CO
SMILESCACTVS3.385C[CH](O[P](O)(O)=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(CO)cc3)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(cc3)CO)OP(=O)(O)O
Canonical SMILESCACTVS3.385 C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(CO)cc3)C(N)=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H]([C@@H](C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCNC(=O)c3ccc(cc3)CO)OP(=O)(O)O
InChIInChI1.06 InChI=1S/C38H54N7O11P/c1-26(56-57(53,54)55)34(35(39)49)44-38(52)32(24-47)43-37(51)31(42-33(48)18-19-41-36(50)29-16-14-28(23-46)15-17-29)21-30-22-40-25-45(30)20-10-5-3-2-4-7-11-27-12-8-6-9-13-27/h6,8-9,12-17,22,25-26,31-32,34,46-47H,2-5,7,10-11,18-21,23-24H2,1H3,(H2,39,49)(H,41,50)(H,42,48)(H,43,51)(H,44,52)(H2,53,54,55)/t26-,31+,32+,34+/m1/s1
InChIKeyInChI1.06 IZFPBVDUEIHWRA-MJQRXZELSA-N

Related Resource References

Resource NameReference
PubChem 86280460