PRD_002534

Inhibitor YBX-PHE-VAL-GLY-THR-THR-PHA-MAA-BIF-EME-NEH

Created:2023-12-19
Last modified:  2025-03-26

PRD_002534 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8VDV.

Chemical Details

Formal Charge0
Atom Count173
Chiral Atom Count10
Bond Count177
Aromatic Bond Count25
Toggle HydrogenToggle Labels

Chemical Component Summary

NameInhibitor YBX-PHE-VAL-GLY-THR-THR-PHA-MAA-BIF-EME-NEH
Systematic Name (OpenEye OEToolkits)3-[(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S})-21-[[(2~{S})-2-[[(2~{S})-2-(2-ethylsulfanylethanoylamino)-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4,9,10-trimethyl-15,18-bis[(1~{R})-1-oxidanylethyl]-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-6-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19-heptazacyclotricos-3-yl]propanoic acid
FormulaC64 H84 N10 O14 S
Molecular Weight1,249.475
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CCSCC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC1CCNC(=O)C(CCC(=O)O)N(C)C(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)O
SMILESCACTVS3.385CCSCC(=O)N[CH](Cc1ccccc1)C(=O)N[CH](C(C)C)C(=O)N[CH]2CCNC(=O)[CH](CCC(O)=O)N(C)C(=O)[CH](Cc3ccc(cc3)c4ccccc4)NC(=O)[CH](C)N(C)C(=O)[CH](Cc5ccccc5)NC(=O)[CH](NC(=O)[CH](NC2=O)[CH](C)O)[CH](C)O
SMILESOpenEye OEToolkits2.0.7CCSCC(=O)NC(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC2CCNC(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC2=O)C(C)O)C(C)O)Cc3ccccc3)C)C)Cc4ccc(cc4)c5ccccc5)C)CCC(=O)O
Canonical SMILESCACTVS3.385 CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]2CCNC(=O)[C@H](CCC(O)=O)N(C)C(=O)[C@H](Cc3ccc(cc3)c4ccccc4)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits2.0.7 CCSCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC2CCNC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)O)[C@@H](C)O)Cc3ccccc3)C)C)Cc4ccc(cc4)c5ccccc5)C)CCC(=O)O