Chemical Components in the PDB

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4NI : Summary

Code

4NI

One-letter code

X

Molecule name

4-nitrobutanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 4-nitrobutanoic acid
OpenEye OEToolkits 1.5.0 4-nitrobutanoic acid

Formula

C4 H7 N O4

Formal charge

0

Molecular weight

133.103 Da

SMILES

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

IUPAC InChI

InChI=1S/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)

IUPAC InChI key

SUFKNMKUIYHURJ-UHFFFAOYSA-N
4NI

wwPDB Information

Atom count

16 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-09-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned