Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

G4E : Summary

Code

G4E

One-letter code

X

Molecule name

~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(2,3-dimethylphenyl)-5-(4-pyridin-4-yloxyphenyl)-4~{H}-1,2,4-triazol-3-amine

Formula

C21 H19 N5 O

Formal charge

0

Molecular weight

357.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4
Canonical SMILES CACTVS 3.385 Cc1cccc(Nc2[nH]c(nn2)c3ccc(Oc4ccncc4)cc3)c1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1C)Nc2[nH]c(nn2)c3ccc(cc3)Oc4ccncc4

IUPAC InChI

InChI=1S/C21H19N5O/c1-14-4-3-5-19(15(14)2)23-21-24-20(25-26-21)16-6-8-17(9-7-16)27-18-10-12-22-13-11-18/h3-13H,1-2H3,(H2,23,24,25,26)

IUPAC InChI key

FRUZWHLTFSTCFH-UHFFFAOYSA-N
G4E

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-24

Last modified at

2019-09-13

Status

Released

Obsoleted

Not Assigned