0G7/PRD_000021

D-Phe-Pro-Arg chloromethylketone (PPACK)

Created:2010-11-03
Last modified:  2021-03-01

0G7/PRD_000021 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2FIR.

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count3
Bond Count63
Aromatic Bond Count6
2D diagram of 0G7

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Chemical Component Summary

NameD-Phe-Pro-Arg chloromethylketone (PPACK)
Synonymsd-Phe-Pro-Arg chloromethylketone (PPACK)
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3S)-6-carbamimidamido-1-chloro-2-oxo-hexan-3-yl]pyrrolidine-2-carboxamide
FormulaC21 H31 Cl N6 O3
Molecular Weight450.962
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)CCl)CCCNC(=[N@H])N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
SMILESCACTVS3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)C(=O)CCl
SMILESOpenEye OEToolkits1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(=O)CCl)N
Canonical SMILESCACTVS3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)CCl
Canonical SMILESOpenEye OEToolkits1.7.5 [H]/N=C(\N)/NCCC[C@@H](C(=O)CCl)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
InChIInChI1.03 InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/t15-,16+,17+/m1/s1
InChIKeyInChI1.03 KWPACVJPAFGBEQ-IKGGRYGDSA-N

Related Resource References

Resource NameReference
PubChem 5311176
ChEMBL CHEMBL307440