Chemical Components in the PDB

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NIS : Summary

Code

NIS

One-letter code

X

Molecule name

2-NITROPROPANE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-nitropropane
OpenEye OEToolkits 1.5.0 2-nitropropane

Formula

C3 H7 N O2

Formal charge

0

Molecular weight

89.093 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)C(C)C
SMILES CACTVS 3.341 CC(C)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CC(C)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

IUPAC InChI key

FGLBSLMDCBOPQK-UHFFFAOYSA-N
NIS

wwPDB Information

Atom count

13 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned