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- ChemComp-NPP: N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPER... -

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Basic information

EntryDatabase: PDB chemical components / ID: NPP
NameName: N-(2-amino-ethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxy-piperidin-4-yl)-benzene-1,3-diamine

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Chemical information

Composition
Formula: C17H27N6O5 / Number of atoms: 55 / Formula weight: 395.433 / Formal charge: -1
Others

1baf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPP / Model coordinates PDB-ID: 1BAF
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C
CACTVS 3.341CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C

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SMILES CANONICAL

CACTVS 3.341CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
OpenEye OEToolkits 1.5.0CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C

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InChI

InChI 1.03InChI=1S/C17H27N6O5/c1-16(2)9-11(10-17(3,4)23(16)28)20-13-7-12(19-6-5-18)14(21(24)25)8-15(13)22(26)27/h7-8,11,19-20H,5-6,9-10,18H2,1-4H3/q-1

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InChIKey

InChI 1.03FOFORQYTEPGQOY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-olate
OpenEye OEToolkits 1.5.0N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine

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PDB entries

Showing all 1 items

PDB-1baf:
2.9 ANGSTROMS RESOLUTION STRUCTURE OF AN ANTI-DINITROPHENYL-SPIN-LABEL MONOCLONAL ANTIBODY FAB FRAGMENT WITH BOUND HAPTEN

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