FD4

N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)-4-ACETYL-PIPERAZINE

Created:	2001-10-19
Last modified:	2011-06-04

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1 entries where FD4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	68
Aromatic Bond Count	17

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Chemical Component Summary
Name	N-ALPHA-(2-NAPHTHYLSULFONYL)-N(3-AMIDINO-L-PHENYLALANINYL)-4-ACETYL-PIPERAZINE
Systematic Name (OpenEye OEToolkits)	3-[(2S)-3-(4-ethanoylpiperazin-1-yl)-2-(naphthalen-2-ylsulfonylamino)-3-oxo-propyl]benzenecarboximidamide
Formula	C₂₆ H₂₉ N₅ O₄ S
Molecular Weight	507.605
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N4CCN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)Cc3cc(C(=[N@H])N)ccc3)CC4)C
SMILES	CACTVS	3.341	CC(=O)N1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	CACTVS	3.341	CC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
InChI	InChI	1.03	InChI=1S/C26H29N5O4S/c1-18(32)30-11-13-31(14-12-30)26(33)24(16-19-5-4-8-22(15-19)25(27)28)29-36(34,35)23-10-9-20-6-2-3-7-21(20)17-23/h2-10,15,17,24,29H,11-14,16H2,1H3,(H3,27,28)/t24-/m0/s1
InChIKey	InChI	1.03	ZUWBXGHMVKDMQO-DEOSSOPVSA-N

Drug Info: DrugBank

DrugBank ID	DB04125
Name	N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine
Groups	experimental
Synonyms	N-Alpha-(2-Naphthylsulfonyl)-N(3-Amidino-L-Phenylalaninyl)-4-Acetyl-Piperazine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
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