Chemical Components in the PDB

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LVL : Summary

Code

LVL

One-letter code

X

Molecule name

2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[5-(trifluoromethyl)-1~{H}-indol-3-yl]ethanenitrile

Formula

C11 H7 F3 N2

Formal charge

0

Molecular weight

224.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(F)(F)F)c(c[nH]2)CC#N
Canonical SMILES CACTVS 3.385 FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C(F)(F)F)c(c[nH]2)CC#N

IUPAC InChI

InChI=1S/C11H7F3N2/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3H2

IUPAC InChI key

RLNKXFUKNFUIHO-UHFFFAOYSA-N
LVL

wwPDB Information

Atom count

23 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-07-14

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned