Chemical Components in the PDB

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NPP : Summary

Code

NPP

One-letter code

X

Molecule name

N-(2-AMINO-ETHYL)-4,6-DINITRO-N'-(2,2,6,6-TETRAMETHYL-1-OXY-PIPERIDIN-4-YL)-BENZENE-1,3-DIAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-({5-[(2-aminoethyl)amino]-2,4-dinitrophenyl}amino)-2,2,6,6-tetramethylpiperidin-1-olate
OpenEye OEToolkits 1.5.0 N-(2-aminoethyl)-4,6-dinitro-N'-(2,2,6,6-tetramethyl-1-oxido-piperidin-4-yl)benzene-1,3-diamine

Formula

C17 H27 N6 O5

Formal charge

-1

Molecular weight

395.433 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]N2C(CC(Nc1cc(NCCN)c([N+]([O-])=O)cc1[N+]([O-])=O)CC2(C)C)(C)C
SMILES CACTVS 3.341 CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C
Canonical SMILES CACTVS 3.341 CC1(C)CC(CC(C)(C)N1[O-])Nc2cc(NCCN)c(cc2[N+]([O-])=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1(CC(CC(N1[O-])(C)C)Nc2cc(c(cc2[N+](=O)[O-])[N+](=O)[O-])NCCN)C

IUPAC InChI

InChI=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

IUPAC InChI key

FOFORQYTEPGQOY-UHFFFAOYSA-N
NPP

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned