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- ChemComp-ER9: 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]be... -

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Basic information

EntryDatabase: PDB chemical components / ID: ER9
NameName: 3-[[5-(1,2,4-triazol-4-yl)-4H-1,2,4-triazol-3-yl]carbonylamino]benzoic acid

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Chemical information

Composition
Formula: C12H9N7O3 / Number of atoms: 31 / Formula weight: 299.245 / Formal charge: 0
Others

6lrl

Type: non-polymer / PDB classification: HETAIN / Three letter code: ER9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6LRL
History
Create componentJan 21, 2020
Initial releaseJun 24, 2020
External linksUniChem / ChemSpider / 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 3.385OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385OC(=O)c1cccc(NC(=O)c2[nH]c(nn2)n3cnnc3)c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)NC(=O)c2[nH]c(nn2)n3cnnc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H9N7O3/c20-10(15-8-3-1-2-7(4-8)11(21)22)9-16-12(18-17-9)19-5-13-14-6-19/h1-6H,(H,15,20)(H,21,22)(H,16,17,18)

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InChIKey

InChI 1.03JGTCMCVJBJKSBL-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6lrl:
Human cGAS catalytic domain bound with compound s2

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