Chemical Components in the PDB

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3NP : Summary

Code

3NP

One-letter code

X

Molecule name

3-NITROPROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 3-nitropropanoic acid
OpenEye OEToolkits 1.5.0 3-nitropropanoic acid

Formula

C3 H5 N O4

Formal charge

0

Molecular weight

119.076 Da

SMILES

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

IUPAC InChI

InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

IUPAC InChI key

WBLZUCOIBUDNBV-UHFFFAOYSA-N
3NP

wwPDB Information

Atom count

13 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-09

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned