Chemical Components in the PDB

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A1IGX : Summary

Code

A1IGX

One-letter code

X

Molecule name

3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

Formula

C14 H15 N5

Formal charge

0

Molecular weight

253.302 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1nnc2ccc(NCCc3ccccc3)nn12
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2)NCCc3ccccc3
Canonical SMILES CACTVS 3.385 Cc1nnc2ccc(NCCc3ccccc3)nn12
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2)NCCc3ccccc3

IUPAC InChI

InChI=1S/C14H15N5/c1-11-16-17-14-8-7-13(18-19(11)14)15-10-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,15,18)

IUPAC InChI key

PVZFGNSODNZOQM-UHFFFAOYSA-N
A1IGX

wwPDB Information

Atom count

34 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-07-02

Last modified at

2024-08-02

Status

Released

Obsoleted

Not Assigned