Chemical Components in the PDB

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Q1B : Summary

Code

Q1B

One-letter code

X

Molecule name

5-(trifluoromethyloxy)-1,3-dihydroindol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-(trifluoromethyloxy)-1,3-dihydroindol-2-one

Formula

C9 H6 F3 N O2

Formal charge

0

Molecular weight

217.145 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)Oc1ccc2NC(=O)Cc2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1OC(F)(F)F)CC(=O)N2
Canonical SMILES CACTVS 3.385 FC(F)(F)Oc1ccc2NC(=O)Cc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1OC(F)(F)F)CC(=O)N2

IUPAC InChI

InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)

IUPAC InChI key

NJZFZLIOCDIELL-UHFFFAOYSA-N
Q1B

wwPDB Information

Atom count

21 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-05

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned