Chemical Components in the PDB

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72T : Summary

Code

72T

One-letter code

X

Molecule name

7-(trifluoromethyl)-1~{H}-indole-2,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 7-(trifluoromethyl)-1~{H}-indole-2,3-dione

Formula

C9 H4 F3 N O2

Formal charge

0

Molecular weight

215.129 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cccc2C(=O)C(=O)Nc12
SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cccc2C(=O)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc2c(c(c1)C(F)(F)F)NC(=O)C2=O

IUPAC InChI

InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)

IUPAC InChI key

MXLDJTXXAYVWDF-UHFFFAOYSA-N
72T

wwPDB Information

Atom count

19 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-18

Last modified at

2018-08-24

Status

Released

Obsoleted

Not Assigned