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

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Basic information

EntryDatabase: PDB chemical components / ID: 7GD
NameName: 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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Chemical information

Composition
Formula: C12H11N5 / Number of atoms: 28 / Formula weight: 225.249 / Formal charge: 0
Others

5tom
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TOM
History
Create componentOct 19, 2016
Initial releaseOct 14, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Nc1cc(Cc2ccccc2)c3[nH]nnc3n1
OpenEye OEToolkits 2.0.6c1ccc(cc1)Cc2cc(nc3c2[nH]nn3)N

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03SGFFXIGIHATQNC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.67-(phenylmethyl)-1~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

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PDB entries

Showing all 1 items

PDB-6wyd:
CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-12 (AKA; 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyrid

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