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- ChemComp-JN1: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzoth... -

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Basic information

EntryDatabase: PDB chemical components / ID: JN1
NameName: (6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione

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Chemical information

Composition
Formula: C10H10N2O3S / Number of atoms: 26 / Formula weight: 238.263 / Formal charge: 0
Others

5qfd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JN1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5QFD
History
Create componentSep 11, 2018
Initial releaseOct 10, 2018
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

ACDLabs 12.01c3ccc2c(C1CN(CC(=O)N1)S2(=O)=O)c3
CACTVS 3.385O=C1C[N]2C[CH](N1)c3ccccc3[S]2(=O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C3CN(S2(=O)=O)CC(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1C[N@@]2C[C@H](N1)c3ccccc3[S]2(=O)=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)[C@@H]3C[N@](S2(=O)=O)CC(=O)N3

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InChI

InChI 1.03InChI=1S/C10H10N2O3S/c13-10-6-12-5-8(11-10)7-3-1-2-4-9(7)16(12,14)15/h1-4,8H,5-6H2,(H,11,13)/t8-/m0/s1

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InChIKey

InChI 1.03OILUHIZMKUPPSN-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-5,6-dihydro-1H-2,6-methano-1lambda~6~-1lambda~6~,2,5-benzothiadiazocine-1,1,4(3H)-trione
OpenEye OEToolkits 2.0.6(1~{R},9~{S})-8,8-bis(oxidanylidene)-8$l^{6}-thia-9,12-diazatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-11-one

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PDB entries

Showing all 2 items

PDB-5qfd:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000505a

PDB-7fqp:
PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000505a

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