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- ChemComp-LFI: 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LFI
NameName: 1-[3,5-bis(3-bromanylpropanoyl)-1,3,5-triazinan-1-yl]-3-bromanyl-propan-1-one
Synonyms: Chemical crosslinker

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Chemical information

Composition
Formula: C12H18Br3N3O3 / Number of atoms: 39 / Formula weight: 492.002 / Formal charge: 0
Others

8aaa

Type: non-polymer / PDB classification: HETAIN / Three letter code: LFI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8AAA
History
Create componentJul 1, 2022
Modify descriptorAug 22, 2022
Initial releaseSep 20, 2023
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 3.385BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
OpenEye OEToolkits 2.0.7C1N(CN(CN1C(=O)CCBr)C(=O)CCBr)C(=O)CCBr

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SMILES CANONICAL

CACTVS 3.385BrCCC(=O)N1CN(CN(C1)C(=O)CCBr)C(=O)CCBr
OpenEye OEToolkits 2.0.7C1N(CN(CN1C(=O)CCBr)C(=O)CCBr)C(=O)CCBr

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InChI

InChI 1.06InChI=1S/C12H18Br3N3O3/c13-4-1-10(19)16-7-17(11(20)2-5-14)9-18(8-16)12(21)3-6-15/h1-9H2

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InChIKey

InChI 1.06UYNTZRFVDTZUQI-UHFFFAOYSA-N

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