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- ChemComp-A9Y: (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: A9Y
NameName: (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

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Chemical information

Composition
Formula: C19H14N4O3 / Number of atoms: 40 / Formula weight: 346.339 / Formal charge: 0
Others

5xzb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A9Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XZB
History
Create componentJul 13, 2017
Other modificationJul 20, 2017
Initial releaseAug 9, 2017
External linksUniChem / ChemSpider / 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 12.01c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5
CACTVS 3.385Cc1nn(c(O)c1[CH]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)C4c5ccccc5C(=O)O4

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SMILES CANONICAL

CACTVS 3.385Cc1nn(c(O)c1[C@@H]2OC(=O)c3ccccc23)c4[nH]c5ccccc5n4
OpenEye OEToolkits 2.0.6Cc1c(c(n(n1)c2[nH]c3ccccc3n2)O)[C@H]4c5ccccc5C(=O)O4

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InChI

InChI 1.03InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1

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InChIKey

InChI 1.03JRMYHMGBFVARON-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
OpenEye OEToolkits 2.0.6(3~{R})-3-[1-(1~{H}-benzimidazol-2-yl)-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one

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PDB entries

Showing all 1 items

PDB-5xzb:
Mouse cGAS bound to the inhibitor RU365

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