Chemical Components in the PDB

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L7D : Summary

Code

L7D

One-letter code

X

Molecule name

1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol
OpenEye OEToolkits 2.0.7 1,1,1,3,3,3-hexakis(fluoranyl)-2-[4-[1-(4-fluorophenyl)sulfonylcyclopentyl]phenyl]propan-2-ol

Formula

C20 H17 F7 O3 S

Formal charge

0

Molecular weight

470.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3c(ccc(S(C1(CCCC1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(=O)=O)c3)F
SMILES CACTVS 3.385 OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2(CCCC2)S(=O)(=O)c3ccc(cc3)F)C(C(F)(F)F)(C(F)(F)F)O
Canonical SMILES CACTVS 3.385 OC(c1ccc(cc1)C2(CCCC2)[S](=O)(=O)c3ccc(F)cc3)(C(F)(F)F)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2(CCCC2)S(=O)(=O)c3ccc(cc3)F)C(C(F)(F)F)(C(F)(F)F)O

IUPAC InChI

InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2

IUPAC InChI key

BANKSZZTXXTYRE-UHFFFAOYSA-N
L7D

wwPDB Information

Atom count

48 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-08

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned