Y3A/PRD_001053

Z-GLY-GLY-PHE-CHLOROMETHYL KETONE (BOUND FORM)

Created: 2013-01-28
Last modified:  2024-09-27

Y3A/PRD_001053 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4HXF.

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Chemical Details

Formal Charge0
Atom Count57
Chiral Atom Count2
Bond Count58
Aromatic Bond Count12
2D diagram of Y3A
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Chemical Component Summary

NameZ-GLY-GLY-PHE-CHLOROMETHYL KETONE (BOUND FORM)
SynonymsZ-Gly-Gly-Phe-Chloromethyl ketone (bound form)
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[2-[[2-[[(2S,3R)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-2-oxidanylidene-ethyl]carbamate
FormulaC22 H26 Cl N3 O5
Molecular Weight447.912
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01ClCC(O)C(NC(=O)CNC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2
SMILESCACTVS3.385O[CH](CCl)[CH](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.385 O[C@@H](CCl)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H]([C@H](CCl)O)NC(=O)CNC(=O)CNC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C22H26ClN3O5/c23-12-19(27)18(11-16-7-3-1-4-8-16)26-21(29)14-24-20(28)13-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,18-19,27H,11-15H2,(H,24,28)(H,25,30)(H,26,29)/t18-,19-/m0/s1
InChIKeyInChI1.03 WLEADEPGUSFGIL-OALUTQOASA-N

Related Resource References

Resource NameReference
PubChem 137350182