PDB Chemical Component 4NI

Ideal Model

Chemical Description

Name 4-nitrobutanoic acid
Formula C4 H7 N O4
Formal charge 0
Molecular weight 133.103 g/mol
Component type NON-POLYMER

Chemical features

Atom count 16
Chiral atom count 0
Bond count 15
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) 4-nitrobutanoic acid
Systematic name (OpenEye OEToolkits) 4-nitrobutanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) OC(=O)CCC[N+]([O-])=O
SMILES (CACTVS) OC(=O)CCC[N+]([O-])=O
Stereo SMILES (OpenEye) C(CC(=O)O)C[N+](=O)[O-]
InChI descriptor InChI=1/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)/f/h6H
InChIKey descriptor SUFKNMKUIYHURJ-BRMMOCHJCM

Status Information

Last modified 2008-10-14
Created 2007-09-10
Release status REL
Model PDB code 2R0M
Processing site RCSB