PRD_002118

C6H5(CH2)8-derivatized peptide inhibitor

Created:2014-10-02
Last modified:  2014-12-03

PRD_002118 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4WHK.

Chemical Details

Formal Charge0
Atom Count109
Chiral Atom Count4
Bond Count111
Aromatic Bond Count17
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Chemical Component Summary

NameC6H5(CH2)8-derivatized peptide inhibitor
Systematic Name (OpenEye OEToolkits)[(2R,3S)-4-azanyl-4-oxidanylidene-3-[[(2S)-3-oxidanyl-2-[[(2S)-2-[[(Z)-6-oxidanylidene-6-phenyl-hex-4-enoyl]amino]-3-[3-(8-phenyloctyl)imidazol-4-yl]propanoyl]amino]propanoyl]amino]butan-2-yl] dihydrogen phosphate
FormulaC39 H53 N6 O10 P
Molecular Weight796.846
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=P(O)(O)OC(C)C(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)CC\C=C\C(=O)c1ccccc1)Cc2cncn2CCCCCCCCc3ccccc3)CO
SMILESCACTVS3.385C[CH](O[P](O)(O)=O)[CH](NC(=O)[CH](CO)NC(=O)[CH](Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCC=CC(=O)c3ccccc3)C(N)=O
SMILESOpenEye OEToolkits2.0.7CC(C(C(=O)N)NC(=O)C(CO)NC(=O)C(Cc1cncn1CCCCCCCCc2ccccc2)NC(=O)CCC=CC(=O)c3ccccc3)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)CC\C=C/C(=O)c3ccccc3)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)CC/C=C\C(=O)c3ccccc3)OP(=O)(O)O
InChIInChI1.06 InChI=1S/C39H53N6O10P/c1-28(55-56(52,53)54)36(37(40)49)44-39(51)33(26-46)43-38(50)32(42-35(48)22-14-13-21-34(47)30-19-11-7-12-20-30)24-31-25-41-27-45(31)23-15-5-3-2-4-8-16-29-17-9-6-10-18-29/h6-7,9-13,17-21,25,27-28,32-33,36,46H,2-5,8,14-16,22-24,26H2,1H3,(H2,40,49)(H,42,48)(H,43,50)(H,44,51)(H2,52,53,54)/b21-13-/t28-,32+,33+,36+/m1/s1
InChIKeyInChI1.06 HVPYIRVQQSUGDR-VGVGZELKSA-N