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- ChemComp-M89: (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: M89
NameName: (3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

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Chemical information

Composition
Formula: C13H9N3O3S / Number of atoms: 29 / Formula weight: 287.294 / Formal charge: 0
Others

7u9u

Type: non-polymer / PDB classification: HETAIN / Three letter code: M89 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U9U
History
Create componentMar 14, 2022
Initial releaseJun 8, 2022
External linksUniChem / ChemSpider / ChEMBL / SureChEMBL / 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 12.01O=C1NC=C(NC1=O)C1COc2cc(ccc2S1)C#N
CACTVS 3.385O=C1NC=C(NC1=O)[CH]2COc3cc(ccc3S2)C#N
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)OCC(S2)C3=CNC(=O)C(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1NC=C(NC1=O)[C@@H]2COc3cc(ccc3S2)C#N
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)OC[C@H](S2)C3=CNC(=O)C(=O)N3

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InChI

InChI 1.03InChI=1S/C13H9N3O3S/c14-4-7-1-2-10-9(3-7)19-6-11(20-10)8-5-15-12(17)13(18)16-8/h1-3,5,11H,6H2,(H,15,17)(H,16,18)/t11-/m0/s1

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InChIKey

InChI 1.03GRRZGHVZXKQFHU-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-3-(5,6-dioxo-1,4,5,6-tetrahydropyrazin-2-yl)-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile
OpenEye OEToolkits 2.0.7(3~{R})-3-[5,6-bis(oxidanylidene)-1,4-dihydropyrazin-2-yl]-2,3-dihydro-1,4-benzoxathiine-7-carbonitrile

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PDB entries

Showing all 1 items

PDB-7u9u:
Crystal structure of human D-amino acid oxidase in complex with inhibitor

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