BFB

N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE

Created:	2006-08-09
Last modified:	2024-09-27

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3 entries where BFB is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	40
Aromatic Bond Count	6

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Chemical Component Summary
Name	N-[(1S)-1-(AMINOCARBONYL)-4-(ETHANIMIDOYLAMINO)BUTYL]BENZAMIDE
Synonyms	(S)-N-ALPHA-BENZOYL-N5-(2-FLUORO-1-IMINOETHYL)-L-ORNITHINE AMIDE
Systematic Name (OpenEye OEToolkits)	N-[(2S)-1-amino-5-(ethanimidoylamino)-1-oxo-pentan-2-yl]benzamide
Formula	C₁₄ H₂₀ N₄ O₂
Molecular Weight	276.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C(=O)N)CCCNC(=[N@H])C)c1ccccc1
SMILES	CACTVS	3.341	CC(=N)NCCC[CH](NC(=O)c1ccccc1)C(N)=O
SMILES	OpenEye OEToolkits	1.5.0	[H]N=C(C)NCCCC(C(=O)N)NC(=O)c1ccccc1
Canonical SMILES	CACTVS	3.341	CC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	[H]/N=C(/C)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1
InChI	InChI	1.03	InChI=1S/C14H20N4O2/c1-10(15)17-9-5-8-12(13(16)19)18-14(20)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-9H2,1H3,(H2,15,17)(H2,16,19)(H,18,20)/t12-/m0/s1
InChIKey	InChI	1.03	LWFFSSMDFWZNNW-LBPRGKRZSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB07449
Name	N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide
Groups	experimental
Synonyms	N-[(1S)-1-(aminocarbonyl)-4-(ethanimidoylamino)butyl]benzamide

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

Name	Target Sequence	Pharmacological Action	Actions
Protein-arginine deiminase type-4	MAQGTLIRVTPEQPTHAVCVLGTLTQLDICSSAPEDCTSFSINASPGVVV...	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