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NP1 : Summary

Code

NP1

One-letter code

X

Molecule name

N-(3-AMINOPROPYL)-4-METHYL-2-NITROBENZENAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(4-methyl-2-nitrophenyl)propane-1,3-diamine
OpenEye OEToolkits 1.5.0 N-(4-methyl-2-nitro-phenyl)propane-1,3-diamine

Formula

C10 H15 N3 O2

Formal charge

0

Molecular weight

209.245 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cc(ccc1NCCCN)C
SMILES CACTVS 3.341 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)[N+](=O)[O-])NCCCN
Canonical SMILES CACTVS 3.341 Cc1ccc(NCCCN)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccc(c(c1)[N+](=O)[O-])NCCCN

IUPAC InChI

InChI=1S/C10H15N3O2/c1-8-3-4-9(12-6-2-5-11)10(7-8)13(14)15/h3-4,7,12H,2,5-6,11H2,1H3

IUPAC InChI key

FKZUPMCBVURANR-UHFFFAOYSA-N
NP1

wwPDB Information

Atom count

30 (15 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