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- ChemComp-JUB: [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: JUB
NameName: [7-[4-[2-[naphthalen-2-ylsulfonyl-[[(3~{S})-1-(phenylmethyl)piperidin-1-ium-3-yl]methyl]amino]ethyl]piperazin-4-ium-1-yl]-2,1,3-benzoxadiazol-4-yl]-oxidanyl-oxidanylidene-azanium

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Chemical information

Composition
Formula: C35H42N7O5S / Number of atoms: 90 / Formula weight: 672.817 / Formal charge: 3
Others

6r6w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JUB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R6W
History
Create componentMar 28, 2019
Initial releaseJan 15, 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 3.385O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[CH]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[NH+]2CCCC(C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6

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SMILES CANONICAL

CACTVS 3.385O[N+](=O)c1ccc(N2CC[NH+](CC2)CCN(C[C@H]3CCC[NH+](C3)Cc4ccccc4)[S](=O)(=O)c5ccc6ccccc6c5)c7nonc17
OpenEye OEToolkits 2.0.7c1ccc(cc1)C[NH+]2CCC[C@@H](C2)CN(CC[NH+]3CCN(CC3)c4ccc(c5c4non5)[N+](=O)O)S(=O)(=O)c6ccc7ccccc7c6

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InChI

InChI 1.03InChI=1S/C35H40N7O5S/c43-42(44)33-15-14-32(34-35(33)37-47-36-34)40-20-17-38(18-21-40)19-22-41(48(45,46)31-13-12-29-10-4-5-11-30(29)23-31)26-28-9-6-16-39(25-28)24-27-7-2-1-3-8-27/h1-5,7-8,10-15,23,28H,6,9,16-22,24-26H2,(H,43,44)/q+1/p+2/t28-/m0/s1

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InChIKey

InChI 1.03QBNBLJUWYPBAGF-NDEPHWFRSA-P

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PDB entries

Showing all 1 items

PDB-6r6w:
Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe

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