Chemical Components in the PDB

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JBE : Summary

Code

JBE

One-letter code

X

Molecule name

3-nitropyridin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-nitropyridin-2-amine

Formula

C5 H5 N3 O2

Formal charge

0

Molecular weight

139.112 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ncccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Nc1ncccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C5H5N3O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H,(H2,6,7)

IUPAC InChI key

BPYHGTCRXDWOIQ-UHFFFAOYSA-N
JBE

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-13

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned