Chemical Components in the PDB

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NP2 : Summary

Code

NP2

One-letter code

X

Molecule name

N-(3-AMINOPROPYL)-2-NITROBENZENAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(2-nitrophenyl)propane-1,3-diamine
OpenEye OEToolkits 1.5.0 N-(2-nitrophenyl)propane-1,3-diamine

Formula

C9 H13 N3 O2

Formal charge

0

Molecular weight

195.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1ccccc1NCCCN
SMILES CACTVS 3.341 NCCCNc1ccccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NCCCN)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 NCCCNc1ccccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(c(c1)NCCCN)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C9H13N3O2/c10-6-3-7-11-8-4-1-2-5-9(8)12(13)14/h1-2,4-5,11H,3,6-7,10H2

IUPAC InChI key

GVGDDEYVTBKACE-UHFFFAOYSA-N
NP2

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned