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- ChemComp-EQX: 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: EQX
NameName: 4-[2-(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)hydrazinyl]-4-oxidanylidene-butanoic acid

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Chemical information

Composition
Formula: C14H14N6O3 / Number of atoms: 37 / Formula weight: 314.299 / Formal charge: 0
Others

6lrj

Type: non-polymer / PDB classification: HETAIN / Three letter code: EQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LRJ
History
Create componentJan 21, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / Brenda / ChEMBL / PubChem / 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

CACTVS 3.385Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1
OpenEye OEToolkits 2.0.7Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.385Cc1nn2c(NNC(=O)CCC(O)=O)nc3ccccc3c2n1
OpenEye OEToolkits 2.0.7Cc1nc2c3ccccc3nc(n2n1)NNC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C14H14N6O3/c1-8-15-13-9-4-2-3-5-10(9)16-14(20(13)19-8)18-17-11(21)6-7-12(22)23/h2-5H,6-7H2,1H3,(H,16,18)(H,17,21)(H,22,23)

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InChIKey

InChI 1.03JYHOPYYRJYRCCN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lrj:
Human cGAS catalytic domain bound with compound 23

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