Chemical Components in the PDB

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6H1 : Summary

Code

6H1

One-letter code

X

Molecule name

6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[4-(trifluoromethyl)phenyl]methyl}-2H-1,3-benzodioxol-5-ol
OpenEye OEToolkits 2.0.4 6-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol

Formula

C15 H11 F3 O3

Formal charge

0

Molecular weight

296.241 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccc(cc1)C(F)(F)F)Cc3c(cc2OCOc2c3)O
SMILES CACTVS 3.385 Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F
Canonical SMILES CACTVS 3.385 Oc1cc2OCOc2cc1Cc3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1Cc2cc3c(cc2O)OCO3)C(F)(F)F

IUPAC InChI

InChI=1S/C15H11F3O3/c16-15(17,18)11-3-1-9(2-4-11)5-10-6-13-14(7-12(10)19)21-8-20-13/h1-4,6-7,19H,5,8H2

IUPAC InChI key

CZTARKWMYGFNTE-UHFFFAOYSA-N
6H1

wwPDB Information

Atom count

32 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-08

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned