Chemical Components in the PDB

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V9J : Summary

Code

V9J

One-letter code

X

Molecule name

3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4-fluorophenyl)-2-(4-hydroxyphenoxy)-1-benzothiophene-6-ol
OpenEye OEToolkits 2.0.7 3-(4-fluorophenyl)-2-(4-oxidanylphenoxy)-1-benzothiophen-6-ol

Formula

C20 H13 F O3 S

Formal charge

0

Molecular weight

352.379 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)O)Oc3sc2c(ccc(c2)O)c3c4ccc(cc4)F
SMILES CACTVS 3.385 Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F
Canonical SMILES CACTVS 3.385 Oc1ccc(Oc2sc3cc(O)ccc3c2c4ccc(F)cc4)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c3ccc(cc3sc2Oc4ccc(cc4)O)O)F

IUPAC InChI

InChI=1S/C20H13FO3S/c21-13-3-1-12(2-4-13)19-17-10-7-15(23)11-18(17)25-20(19)24-16-8-5-14(22)6-9-16/h1-11,22-23H

IUPAC InChI key

UDBMVVLTKJMPCJ-UHFFFAOYSA-N
V9J

wwPDB Information

Atom count

38 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-21

Last modified at

2020-11-20

Status

Released

Obsoleted

Not Assigned