DP3

N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE

Created:	2003-05-05
Last modified:	2011-06-04

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2 entries where DP3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	1
Bond Count	37
Aromatic Bond Count	0

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Chemical Component Summary
Name	N-{(4S)-4-AMINO-5-[(2-AMINOETHYL)AMINO]PENTYL}-N'-NITROGUANIDINE
Systematic Name (OpenEye OEToolkits)	1-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-3-nitro-guanidine
Formula	C₈ H₂₁ N₇ O₂
Molecular Weight	247.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	[O-][N+](=O)NC(=[N@H])NCCCC(N)CNCCN
SMILES	CACTVS	3.341	NCCNC[CH](N)CCCNC(=N)N[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	C(CC(CNCCN)N)CNC(=N)N[N+](=O)[O-]
Canonical SMILES	CACTVS	3.341	NCCNC[C@@H](N)CCCNC(=N)N[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C(C[C@@H](CNCCN)N)CNC(=N)N[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
InChIKey	InChI	1.03	RMSWBHUVFNFNIZ-ZETCQYMHSA-N

Drug Info: DrugBank

DrugBank ID	DB02027
Name	N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine
Groups	experimental
Synonyms	1-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-3-nitroguanidine N-{(4S)-4-Amino-5-[(2-aminoethyl)amino]pentyl}-N'-nitroguanidine
CAS number	357965-98-1

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Nitric oxide synthase, endothelial	MGNLKSVAQEPGPPCGLGLGLGLGLCGKQGPATPAPEPSRAPASLLPPAP...	unknown
Nitric oxide synthase, brain	MEDHMFGVQQIQPNVISVRLFKRKVGGLGFLVKERVSKPPVIISDLIRGG...	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