Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

LQF : Summary

Code

LQF

One-letter code

X

Molecule name

5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7~{H}-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile

Formula

C22 H20 N6 O

Formal charge

0

Molecular weight

384.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2
Canonical SMILES CACTVS 3.385 N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CN2CCc3c(c4nncn4c(c3C#N)NCc5ccco5)C2

IUPAC InChI

InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2

IUPAC InChI key

QBTUKQKTXYTWPD-UHFFFAOYSA-N
LQF

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-17

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned