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- ChemComp-L5E: [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobe... -

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Basic information

EntryDatabase: PDB chemical components / ID: L5E
NameName: [(7~{S})-1,4-bis(bromanyl)-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

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Chemical information

Composition
Formula: C11H14Br2NO2 / Number of atoms: 30 / Formula weight: 352.042 / Formal charge: 1
Others

6sbr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L5E / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6SBR
History
Create componentJul 22, 2019
Other modificationJul 22, 2019
Initial releaseMar 25, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385[NH3+][CH]1CCc2c(Br)ccc(Br)c2CC1(O)O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CCC(C(C2)(O)O)[NH3+])Br

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1(O)O
OpenEye OEToolkits 2.0.7c1cc(c2c(c1Br)CC[C@@H](C(C2)(O)O)[NH3+])Br

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InChI

InChI 1.03InChI=1S/C11H13Br2NO2/c12-8-2-3-9(13)7-5-11(15,16)10(14)4-1-6(7)8/h2-3,10,15-16H,1,4-5,14H2/p+1/t10-/m0/s1

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InChIKey

InChI 1.03JKSZJUHJLDPZJQ-JTQLQIEISA-O

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PDB entries

Showing all 1 items

PDB-6sbr:
The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one

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