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- ChemComp-W3S: [1,2,4]triazolo[4,3-a]pyridin-3-amine -

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Basic information

EntryDatabase: PDB chemical components / ID: W3S
NameName: [1,2,4]triazolo[4,3-a]pyridin-3-amine

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Chemical information

Composition
Formula: C6H6N4 / Number of atoms: 16 / Formula weight: 134.139 / Formal charge: 0
Others

5rs2
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: W3S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RS2
History
Create componentSep 24, 2020
Initial releaseJan 13, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / SureChEMBL / ZINC / 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 12.01n2c(n1ccccc1n2)N
CACTVS 3.385Nc1nnc2ccccn12
OpenEye OEToolkits 2.0.7c1ccn2c(c1)nnc2N

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SMILES CANONICAL

CACTVS 3.385Nc1nnc2ccccn12
OpenEye OEToolkits 2.0.7c1ccn2c(c1)nnc2N

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InChI

InChI 1.03InChI=1S/C6H6N4/c7-6-9-8-5-3-1-2-4-10(5)6/h1-4H,(H2,7,9)

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InChIKey

InChI 1.03NCZQAIFOXJOCFI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[1,2,4]triazolo[4,3-a]pyridin-3-amine
OpenEye OEToolkits 2.0.7[1,2,4]triazolo[4,3-a]pyridin-3-amine

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PDB entries

Showing all 7 items

5s4g

7gqf

7h1t

7h55

7h8j

7hij

7hik

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