B04/PRD_000802

D-PHENYLALANYL-N-[(1-METHYLPYRIDINIUM-2-YL)METHYL]-L-PROLINAMIDE

Created: 2011-06-22
Last modified:  2011-06-22

B04/PRD_000802 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3SI4.

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Chemical Details

Formal Charge1
Atom Count54
Chiral Atom Count2
Bond Count56
Aromatic Bond Count12
2D diagram of B04
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Chemical Component Summary

NameD-PHENYLALANYL-N-[(1-METHYLPYRIDINIUM-2-YL)METHYL]-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-2-yl)methyl]pyrrolidine-2-carboxamide
FormulaC21 H27 N4 O2
Molecular Weight367.465
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILESCACTVS3.370C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.2C[n+]1ccccc1CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
Canonical SMILESCACTVS3.370 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.2 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
InChIInChI1.03 InChI=1S/C21H26N4O2/c1-24-12-6-5-10-17(24)15-23-20(26)19-11-7-13-25(19)21(27)18(22)14-16-8-3-2-4-9-16/h2-6,8-10,12,18-19H,7,11,13-15,22H2,1H3/p+1/t18-,19+/m1/s1
InChIKeyInChI1.03 GWFYERFSYVJQNW-MOPGFXCFSA-O

Related Resource References

Resource NameReference
PubChem 57336489