Chemical Components in the PDB

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WJ3 : Summary

Code

WJ3

One-letter code

X

Molecule name

2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenol
OpenEye OEToolkits 2.0.7 2,6-bis(chloranyl)-4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenol

Formula

C9 H4 Cl2 F6 O2

Formal charge

0

Molecular weight

329.023 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(cc(Cl)c1O)C(O)(C(F)(F)F)C(F)(F)F
SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 Oc1c(Cl)cc(cc1Cl)C(O)(C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(cc(c(c1Cl)O)Cl)C(C(F)(F)F)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C9H4Cl2F6O2/c10-4-1-3(2-5(11)6(4)18)7(19,8(12,13)14)9(15,16)17/h1-2,18-19H

IUPAC InChI key

GNDUHMGWXSDQOT-UHFFFAOYSA-N
WJ3

wwPDB Information

Atom count

23 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-15

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned