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- ChemComp-S8E: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methy... -

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Basic information

EntryDatabase: PDB chemical components / ID: S8E
NameName: 5-[[(2-bromoethylamino)-(ethylamino)phosphoryl]oxymethyl]-1-methyl-~{N},~{N}-bis(oxidanyl)imidazol-2-amine

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Chemical information

Composition
Formula: C9H19BrN5O4P / Number of atoms: 39 / Formula weight: 372.156 / Formal charge: 0
Others

7aws

Type: non-polymer / PDB classification: HETAIN / Three letter code: S8E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AWS
History
Create componentNov 11, 2020
Initial releaseDec 2, 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 3.385CCN[P](=O)(NCCBr)OCc1cnc(N(O)O)n1C
OpenEye OEToolkits 2.0.7CCNP(=O)(NCCBr)OCc1cnc(n1C)N(O)O

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SMILES CANONICAL

CACTVS 3.385CCN[P@](=O)(NCCBr)OCc1cnc(N(O)O)n1C
OpenEye OEToolkits 2.0.7CCN[P@](=O)(NCCBr)OCc1cnc(n1C)N(O)O

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InChI

InChI 1.03InChI=1S/C9H19BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6,16-17H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1

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InChIKey

InChI 1.03GTMVCVDSEXJDHD-HXUWFJFHSA-N

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Structure of SARS-CoV-2 Main Protease bound to TH-302.

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