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- ChemComp-9XF: 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XF
NameName: 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C14H13N7O2 / Number of atoms: 36 / Formula weight: 311.299 / Formal charge: 0
Others

6ag9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9XF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6AG9
History
Create componentAug 22, 2018
Initial releaseSep 18, 2019
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 3.385NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
OpenEye OEToolkits 2.0.6c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)N)N)N

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SMILES CANONICAL

CACTVS 3.385NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3ccccc3c2
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cc3ccccc3o2)N)N

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InChI

InChI 1.03InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)

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InChIKey

InChI 1.03ZKLNPUKNSARQMG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6ag9:
Crystal structure of uPA in complex with 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2- carboxamide

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