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- ChemComp-E5O: 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4}... -

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Basic information

EntryDatabase: PDB chemical components / ID: E5O
NameName: 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

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Chemical information

Composition
Formula: C11H16BrCuN5S / Number of atoms: 35 / Formula weight: 393.793 / Formal charge: 0
Others

6l4k

Type: non-polymer / PDB classification: HETAIN / Three letter code: E5O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6L4K
History
Create componentOct 18, 2019
Initial releaseOct 21, 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 3.385CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
OpenEye OEToolkits 2.0.7CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br

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SMILES CANONICAL

CACTVS 3.385CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C
OpenEye OEToolkits 2.0.7CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br

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InChI

InChI 1.03InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;

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InChIKey

InChI 1.03NRJWSXGYYTZDRJ-JPMXUBAOSA-L

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PDB entries

Showing all 1 items

PDB-6l4k:
Human serum albumin-Palmitic acid-Cu compound

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