29U/PRD_000598

1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

Created:	2008-01-29
Last modified:	2012-01-05

29U/PRD_000598 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZGX.

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	2
Bond Count	50
Aromatic Bond Count	6

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)	(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Formula	C₁₇ H₂₅ N₅ O₂
Molecular Weight	331.413
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2
SMILES	CACTVS	3.385	CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
SMILES	OpenEye OEToolkits	1.7.5	CCC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N
Canonical SMILES	CACTVS	3.385	CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILES	OpenEye OEToolkits	1.7.5	[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC)N)\N
InChI	InChI	1.03	InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
InChIKey	InChI	1.03	YHAMQFKGUUSJMU-KGLIPLIRSA-N

Drug Info: DrugBank

DrugBank ID	DB06947
Name	1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
Groups	experimental
Synonyms	1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-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