Chemical Components in the PDB

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L5G : Summary

Code

L5G

One-letter code

X

Molecule name

7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

Systematic names

ProgramVersionName
ACDLabs 10.04 7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline
OpenEye OEToolkits 1.5.0 7-methoxy-4-[(6-phenyl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)methoxy]quinoline

Formula

C22 H17 N5 O2

Formal charge

0

Molecular weight

383.403 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(ccc2nnc(n12)COc3c4ccc(OC)cc4ncc3)c5ccccc5
SMILES CACTVS 3.341 COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5
Canonical SMILES CACTVS 3.341 COc1ccc2c(OCc3nnc4ccc(nn34)c5ccccc5)ccnc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1ccc2c(ccnc2c1)OCc3nnc4n3nc(cc4)c5ccccc5

IUPAC InChI

InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

IUPAC InChI key

HEAIZQNMNCHNFD-UHFFFAOYSA-N
L5G

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned