Chemical Components in the PDB

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JKB : Summary

Code

JKB

One-letter code

X

Molecule name

(2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2,4-dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone

Formula

C18 H17 F N4 O5

Formal charge

0

Molecular weight

388.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(C(=O)N2CCN(CC2)Cc3ccc(F)cc3)c(c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CN2CCN(CC2)C(=O)c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])F

IUPAC InChI

InChI=1S/C18H17FN4O5/c19-14-3-1-13(2-4-14)12-20-7-9-21(10-8-20)18(24)16-6-5-15(22(25)26)11-17(16)23(27)28/h1-6,11H,7-10,12H2

IUPAC InChI key

ZPXJBWPENHAIHH-UHFFFAOYSA-N
JKB

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-07

Last modified at

2019-06-14

Status

Released

Obsoleted

Not Assigned