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- ChemComp-3HX: (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]-PENTYL}-N'-NITROG... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3HX
NameName: (4S)-N-{4-amino-5-[(2-aminoethyl)(hydroxyamino]-pentyl}-N'-nitroguanidine

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Chemical information

Composition
Formula: C8H21N7O3 / Number of atoms: 39 / Formula weight: 263.297 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3HX
History
Create componentAug 7, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04[O-][N+](=O)NC(=[N@H])NCCCC(N)CN(O)CCN
CACTVS 3.341NCCN(O)C[CH](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0[H]N=C(NCCCC(CN(CCN)O)N)N[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.341NCCN(O)C[C@@H](N)CCCNC(=N)N[N+]([O-])=O
OpenEye OEToolkits 1.5.0[H]/N=C(/NCCC[C@@H](CN(CCN)O)N)\N[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C8H21N7O3/c9-3-5-14(16)6-7(10)2-1-4-12-8(11)13-15(17)18/h7,16H,1-6,9-10H2,(H3,11,12,13)/t7-/m0/s1

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InChIKey

InChI 1.03HUOGRSGQHCPAGO-ZETCQYMHSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-{(4S)-4-amino-5-[(2-aminoethyl)(hydroxy)amino]pentyl}-3-nitroguanidine
OpenEye OEToolkits 1.5.01-[(4S)-4-amino-5-(2-aminoethyl-hydroxy-amino)pentyl]-3-nitro-guanidine

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PDB entries

Showing all 2 items

PDB-2hx2:
Bovine eNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine

PDB-2hx3:
Rat nNOS heme domain complexed with (4S)-N-{4-Amino-5-[(2-aminoethyl)-hydroxyamino]-pentyl}-N'-nitroguanidine

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