Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

L9G : Summary

Code

L9G

One-letter code

X

Molecule name

3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide

Systematic names

ProgramVersionName
ACDLabs 11.02 3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
OpenEye OEToolkits 1.6.1 3-[6-[2-(2,4-difluorophenyl)ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-4-methyl-benzamide

Formula

C22 H18 F2 N4 O

Formal charge

0

Molecular weight

392.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3
SMILES CACTVS 3.352 Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N
Canonical SMILES CACTVS 3.352 Cc1ccc(cc1c2nnc3ccc(CCc4ccc(F)cc4F)cn23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc(cc1c2nnc3n2cc(cc3)CCc4ccc(cc4F)F)C(=O)N

IUPAC InChI

InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)

IUPAC InChI key

IECIDZDLEJWPAN-UHFFFAOYSA-N
L9G

wwPDB Information

Atom count

47 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned