Chemical Components in the PDB

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7GD : Summary

Code

7GD

One-letter code

X

Molecule name

7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.6 7-(phenylmethyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Formula

C12 H11 N5

Formal charge

0

Molecular weight

225.249 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)Cc2cc(nc3c2nnn3)N
SMILES CACTVS 3.385 Nc1cc(Cc2ccccc2)c3[nH]nnc3n1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2cc(nc3c2[nH]nn3)N
Canonical SMILES CACTVS 3.385 Nc1cc(Cc2ccccc2)c3[nH]nnc3n1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2cc(nc3c2[nH]nn3)N

IUPAC InChI

InChI=1S/C12H11N5/c13-10-7-9(6-8-4-2-1-3-5-8)11-12(14-10)16-17-15-11/h1-5,7H,6H2,(H3,13,14,15,16,17)

IUPAC InChI key

SGFFXIGIHATQNC-UHFFFAOYSA-N
7GD

wwPDB Information

Atom count

28 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-19

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned