Chemical Components in the PDB

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WV7 : Summary

Code

WV7

One-letter code

X

Molecule name

2-(trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-6-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)ethanone
OpenEye OEToolkits 1.7.0 2,2,2-trifluoro-1-(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

Formula

C11 H10 F3 N O2

Formal charge

0

Molecular weight

245.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)(F)C(=O)N2Cc1c(cc(O)cc1)CC2
SMILES CACTVS 3.370 Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1O)CCN(C2)C(=O)C(F)(F)F
Canonical SMILES CACTVS 3.370 Oc1ccc2CN(CCc2c1)C(=O)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc2c(cc1O)CCN(C2)C(=O)C(F)(F)F

IUPAC InChI

InChI=1S/C11H10F3NO2/c12-11(13,14)10(17)15-4-3-7-5-9(16)2-1-8(7)6-15/h1-2,5,16H,3-4,6H2

IUPAC InChI key

QNFSENFVEFYGPS-UHFFFAOYSA-N
WV7

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned