32U/PRD_000600

D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide

Created: 2007-11-22
Last modified:  2012-01-05

32U/PRD_000600 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZDA.

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Chemical Details

Formal Charge1
Atom Count57
Chiral Atom Count2
Bond Count59
Aromatic Bond Count12
2D diagram of 32U
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Chemical Component Summary

NameD-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
Systematic Name (OpenEye OEToolkits)[azanyl-[4-[[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]methyl]phenyl]methylidene]azanium
FormulaC22 H28 N5 O2
Molecular Weight394.49
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[NH2+])\\N)cc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILESCACTVS3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=[NH2+]
SMILESOpenEye OEToolkits1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N
Canonical SMILESCACTVS3.385 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=[NH2+]
Canonical SMILESOpenEye OEToolkits1.7.5 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(=[NH2+])N)N
InChIInChI1.03 InChI=1S/C22H27N5O2/c23-18(13-15-5-2-1-3-6-15)22(29)27-12-4-7-19(27)21(28)26-14-16-8-10-17(11-9-16)20(24)25/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H3,24,25)(H,26,28)/p+1/t18-,19+/m1/s1
InChIKeyInChI1.03 VZFTWWJAUZOJDH-MOPGFXCFSA-O

Drug Info: DrugBank

DrugBank IDDB07005 
NameD-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide
Groups experimental
SynonymsD-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide

Drug Targets

NameTarget SequencePharmacological ActionActions
ProthrombinMAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 46937043