Chemical Components in the PDB

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45Z : Summary

Code

45Z

One-letter code

X

Molecule name

2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
OpenEye OEToolkits 1.9.2 2-[2-(2-cyano-4-nitro-phenoxy)-4-fluoranyl-phenoxy]-5-nitro-benzenecarbonitrile

Formula

C20 H9 F N4 O6

Formal charge

0

Molecular weight

420.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1ccc(Oc2ccc(F)cc2Oc3ccc(cc3C#N)[N+]([O-])=O)c(c1)C#N
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(cc1[N+](=O)[O-])C#N)Oc2ccc(cc2Oc3ccc(cc3C#N)[N+](=O)[O-])F

IUPAC InChI

InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H

IUPAC InChI key

QHKCESVLSJWHFS-UHFFFAOYSA-N
45Z

wwPDB Information

Atom count

40 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-10

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned