11U/PRD_000587

(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

Created: 2007-12-04
Last modified:  2020-06-05

11U/PRD_000587 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3BIV.

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count6
2D diagram of 11U
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Chemical Component Summary

Name(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
Synonyms(2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)ethanoyl]pyrrolidine-2-carboxamide
FormulaC21 H31 N5 O2
Molecular Weight385.503
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCC2)CCC3
SMILESCACTVS3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCC3)cc1
SMILESOpenEye OEToolkits1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCC3)C(=N)N
Canonical SMILESCACTVS3.385 NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)cc1
Canonical SMILESOpenEye OEToolkits1.7.5 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCC3)\N
InChIInChI1.03 InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1
InChIKeyInChI1.03 RYKFVFFOIYLADT-SFHVURJKSA-N

Drug Info: DrugBank

DrugBank IDDB06850 
Name(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide
Groups experimental
Synonyms(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

Drug Targets

NameTarget SequencePharmacological ActionActions
Trypsin-1MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...unknown
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 44141860