Chemical Components in the PDB

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5QQ : Summary

Code

5QQ

One-letter code

X

Molecule name

6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 6-[bis(fluoranyl)-[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline

Formula

C20 H11 F3 N6

Formal charge

0

Molecular weight

392.337 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
SMILES OpenEye OEToolkits 2.0.4 c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)c2cnc3nnc(n3n2)C(F)(F)c4ccc5ncccc5c4
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc2cc(ccc2nc1)C(c3nnc4n3nc(cn4)c5ccc(cc5)F)(F)F

IUPAC InChI

InChI=1S/C20H11F3N6/c21-15-6-3-12(4-7-15)17-11-25-19-27-26-18(29(19)28-17)20(22,23)14-5-8-16-13(10-14)2-1-9-24-16/h1-11H

IUPAC InChI key

XQEJWZGYFBXKIF-UHFFFAOYSA-N
5QQ

wwPDB Information

Atom count

40 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-11

Last modified at

2016-10-14

Status

Released

Obsoleted

Not Assigned