27U/PRD_000597

N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

Created:	2008-02-11
Last modified:	2011-06-04

27U/PRD_000597 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZHQ.

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	56
Aromatic Bond Count	12

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Chemical Component Summary
Name	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
Formula	C₂₂ H₂₆ N₄ O₂
Molecular Weight	378.467
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCc2ccccc2)CCC3
SMILES	CACTVS	3.370	NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCc3ccccc3)cc1
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(cc1)CCC(=O)N2CCCC2C(=O)NCc3ccc(cc3)C(=N)N
Canonical SMILES	CACTVS	3.370	NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.0	[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCc3ccccc3)\N
InChI	InChI	1.03	InChI=1S/C22H26N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,19H,4,7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKey	InChI	1.03	RNZKCCPFUWHBFY-IBGZPJMESA-N

Drug Info: DrugBank

DrugBank ID	DB06942
Name	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide
Groups	experimental
Description	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-l-prolinamide is a solid. This compound belongs to the alpha amino acid amides. These are amide derivatives of alpha amino acids. This medication targets the protein prothrombin.
Synonyms	N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	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