0Z6/PRD_000369

D-Phe-Phe-Arg Chloromethylketone

Created: 2008-07-30
Last modified:  2024-09-27

0Z6/PRD_000369 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1DAN.

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Chemical Details

Formal Charge1
Atom Count71
Chiral Atom Count4
Bond Count72
Aromatic Bond Count12
2D diagram of 0Z6
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Chemical Component Summary

NameD-Phe-Phe-Arg Chloromethylketone
SynonymsFFRCK
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S,5S)-4-[[(2S)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-chloro-5-hydroxy-hexyl]amino]methylidene]azanium
FormulaC25 H36 Cl N6 O3
Molecular Weight504.045
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01ClCC(O)C(NC(=O)C(NC(=O)C(N)Cc1ccccc1)Cc2ccccc2)CCCNC(=[NH2+])\N
SMILESCACTVS3.370N[CH](Cc1ccccc1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)CC(C(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)N
Canonical SMILESCACTVS3.370 N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
Canonical SMILESOpenEye OEToolkits1.7.0 c1ccc(cc1)C[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](CCl)O)N
InChIInChI1.03 InChI=1S/C25H35ClN6O3/c26-16-22(33)20(12-7-13-30-25(28)29)31-24(35)21(15-18-10-5-2-6-11-18)32-23(34)19(27)14-17-8-3-1-4-9-17/h1-6,8-11,19-22,33H,7,12-16,27H2,(H,31,35)(H,32,34)(H4,28,29,30)/p+1/t19-,20+,21+,22-/m1/s1
InChIKeyInChI1.03 ZKHBINZTIMXMQW-CLAROIROSA-O

Related Resource References

Resource NameReference
PubChem 137347913