Chemical Components in the PDB

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JBK : Summary

Code

JBK

One-letter code

X

Molecule name

2-azanyl-3-nitro-phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-3-nitro-phenol

Formula

C6 H6 N2 O3

Formal charge

0

Molecular weight

154.123 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1c(O)cccc1[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)O)N)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Nc1c(O)cccc1[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)O)N)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C6H6N2O3/c7-6-4(8(10)11)2-1-3-5(6)9/h1-3,9H,7H2

IUPAC InChI key

KUCWUAFNGCMZDB-UHFFFAOYSA-N
JBK

wwPDB Information

Atom count

17 (11 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