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- ChemComp-7ML: [(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]ann... -

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Basic information

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

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Chemical information

Composition
Formula: C17H20NO2 / Number of atoms: 40 / Formula weight: 270.346 / Formal charge: 1
Others

5mfs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ML / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MFS
History
Create componentNov 21, 2016
Initial releaseApr 19, 2017
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]1CCc2cccc(c3ccccc3)c2CC1(O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cccc3c2CC(C(CC3)[NH3+])(O)O

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SMILES CANONICAL

CACTVS 3.385[NH3+][C@H]1CCc2cccc(c3ccccc3)c2CC1(O)O
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cccc3c2CC([C@H](CC3)[NH3+])(O)O

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InChI

InChI 1.03InChI=1S/C17H19NO2/c18-16-10-9-13-7-4-8-14(12-5-2-1-3-6-12)15(13)11-17(16,19)20/h1-8,16,19-20H,9-11,18H2/p+1/t16-/m0/s1

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InChIKey

InChI 1.03AZBPYAIQTJCURJ-INIZCTEOSA-O

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

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PDB entries

Showing all 2 items

PDB-5mfs:
The crystal structure of E. coli Aminopeptidase N in complex with 7-amino-4-phenyl-5,7,8,9-tetrahydrobenzocyclohepten-6-one

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

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