50U/PRD_000607

(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide

Created:	2007-11-28
Last modified:	2012-01-05

50U/PRD_000607 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZDK.

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	62
Aromatic Bond Count	6

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Chemical Component Summary
Name	(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Formula	C₂₂ H₃₂ N₄ O₂
Molecular Weight	384.515
Type	PEPTIDE-LIKE

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	3.385	NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3)cc1
SMILES	OpenEye OEToolkits	1.7.5	c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCCC3)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.5	[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)\N
InChI	InChI	1.03	InChI=1S/C22H32N4O2/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/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKey	InChI	1.03	DOTBZTLJSXFKCP-IBGZPJMESA-N

Drug Info: DrugBank

DrugBank ID	DB07131
Name	(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
Groups	experimental
Synonyms	(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Trypsin-1	MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...	unknown
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