PRD_000334

BENZYLOXYCARBONYL-GLYCYL-PHENYLALANYL-METHYLENYLGLYCYL DERIVATIVE

Created: 2012-04-30
Last modified:  2023-09-20

PRD_000334 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5PAD.

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count56
Aromatic Bond Count12
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Chemical Component Summary

NameBENZYLOXYCARBONYL-GLYCYL-PHENYLALANYL-METHYLENYLGLYCYL DERIVATIVE
Systematic Name (OpenEye OEToolkits)(phenylmethyl) N-[2-[[(2S)-1-[(3-chloranyl-2-oxidanylidene-propyl)amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate
FormulaC22 H24 Cl N3 O5
Molecular Weight445.896
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01ClCC(=O)CNC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)Cc2ccccc2
SMILESCACTVS3.370ClCC(=O)CNC(=O)[CH](Cc1ccccc1)NC(=O)CNC(=O)OCc2ccccc2
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC(C(=O)NCC(=O)CCl)NC(=O)CNC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.370 ClCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)OCc2ccccc2
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@@H](C(=O)NCC(=O)CCl)NC(=O)CNC(=O)OCc2ccccc2
InChIInChI1.03 InChI=1S/C22H24ClN3O5/c23-12-18(27)13-24-21(29)19(11-16-7-3-1-4-8-16)26-20(28)14-25-22(30)31-15-17-9-5-2-6-10-17/h1-10,19H,11-15H2,(H,24,29)(H,25,30)(H,26,28)
InChIKeyInChI1.03 HXVSUVCIQJYIIX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168310878