Chemical Components in the PDB

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I9O : Summary

Code

I9O

One-letter code

X

Molecule name

5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[[3-(trifluoromethyl)phenyl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

Formula

C14 H14 F3 N3

Formal charge

0

Molecular weight

281.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2
Canonical SMILES CACTVS 3.385 FC(F)(F)c1cccc(CN2CCc3[nH]cnc3C2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)C(F)(F)F)CN2CCc3c(nc[nH]3)C2

IUPAC InChI

InChI=1S/C14H14F3N3/c15-14(16,17)11-3-1-2-10(6-11)7-20-5-4-12-13(8-20)19-9-18-12/h1-3,6,9H,4-5,7-8H2,(H,18,19)

IUPAC InChI key

FOPKRYDZNCKFAQ-UHFFFAOYSA-N
I9O

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-03

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned