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FJQ : Summary

Code

FJQ

One-letter code

X

Molecule name

Tioconazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(2~{R})-2-[(2-chloranylthiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

Formula

C16 H13 Cl3 N2 O S

Formal charge

0

Molecular weight

387.711 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1ccc([CH](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl
Canonical SMILES CACTVS 3.385 Clc1ccc([C@H](Cn2ccnc2)OCc3ccsc3Cl)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(c(cc1Cl)Cl)[C@H](Cn2ccnc2)OCc3ccsc3Cl

IUPAC InChI

InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2/t15-/m0/s1

IUPAC InChI key

QXHHHPZILQDDPS-HNNXBMFYSA-N
FJQ

wwPDB Information

Atom count

36 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-12

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned