PRD_002285

Peptidomimetic Inhibitors, (PPI)(CZS)(2KY)(MLY)(1XY)

Created:2017-10-10
Last modified:  2023-11-03

PRD_002285 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6B5Q.

Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count4
Bond Count103
Aromatic Bond Count16
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePeptidomimetic Inhibitors, (PPI)(CZS)(2KY)(MLY)(1XY)
Systematic Name (OpenEye OEToolkits)(2~{S})-2-[[(2~{S})-2-[[(2~{S})-3-(6-chloranyl-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-cyclopentyl-ethanoyl]amino]-~{N}-[(4~{R})-3,4-dihydro-2~{H}-chromen-4-yl]-6-(dimethylamino)hexanamide
FormulaC37 H49 Cl N6 O5 S
Molecular Weight725.34
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(CC)(=O)NC(Cc2sc1cc(Cl)ccc1n2)C(=O)NC(C(NC(CCCCN(C)C)C(=O)NC3c4c(OCC3)cccc4)=O)C5CCCC5
SMILESCACTVS3.385CCC(=O)N[CH](Cc1sc2cc(Cl)ccc2n1)C(=O)N[CH](C3CCCC3)C(=O)N[CH](CCCCN(C)C)C(=O)N[CH]4CCOc5ccccc45
SMILESOpenEye OEToolkits2.0.7CCC(=O)NC(Cc1nc2ccc(cc2s1)Cl)C(=O)NC(C3CCCC3)C(=O)NC(CCCCN(C)C)C(=O)NC4CCOc5c4cccc5
Canonical SMILESCACTVS3.385 CCC(=O)N[C@@H](Cc1sc2cc(Cl)ccc2n1)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]4CCOc5ccccc45
Canonical SMILESOpenEye OEToolkits2.0.7 CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)Cl)C(=O)N[C@@H](C3CCCC3)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H]4CCOc5c4cccc5
InChIInChI1.06 InChI=1S/C37H49ClN6O5S/c1-4-32(45)39-29(22-33-40-27-17-16-24(38)21-31(27)50-33)36(47)43-34(23-11-5-6-12-23)37(48)42-28(14-9-10-19-44(2)3)35(46)41-26-18-20-49-30-15-8-7-13-25(26)30/h7-8,13,15-17,21,23,26,28-29,34H,4-6,9-12,14,18-20,22H2,1-3H3,(H,39,45)(H,41,46)(H,42,48)(H,43,47)/t26-,28+,29+,34+/m1/s1
InChIKeyInChI1.06 YRMLECTXXSIJKH-NCCYANEESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4129669
PubChem 132281914
ChEMBL CHEMBL4129669