13U/PRD_000589

N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Created:	2008-02-06
Last modified:	2021-03-01

13U/PRD_000589 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZHE.

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	67
Aromatic Bond Count	6

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Chemical Component Summary
Name	N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Synonyms	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide
Formula	C₂₃ H₃₅ N₅ O₂
Molecular Weight	413.556
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCCC2)CCC3
SMILES	CACTVS	3.385	NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCCC3)cc1
SMILES	OpenEye OEToolkits	1.7.5	c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3)C(=N)N
Canonical SMILES	CACTVS	3.385	NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.5	[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)\N
InChI	InChI	1.03	InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
InChIKey	InChI	1.03	MMLOIDMSBRJZAE-FQEVSTJZSA-N

Drug Info: DrugBank

DrugBank ID	DB06858
Name	N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
Groups	experimental
Synonyms	N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

Drug Targets

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