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- ChemComp-BHT: N-[4-(BIS{4-[(3-SULFOPHENYL)AMINO]PHENYL}METHYLENE)CYCLOHEXA-2,5-... -

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Basic information

EntryDatabase: PDB chemical components / ID: BHT
NameName: N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylene)cyclohexa-2,5-dien-1-ylidene]-4-sulfobenzenaminium
Synonyms: BLUE HT

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Chemical information

Composition
Formula: C37H30N3O9S3 / Number of atoms: 82 / Formula weight: 756.844 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: BHT
History
Create componentJun 3, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O=S(=O)(O)c1cccc(c1)Nc2ccc(cc2)\C(=C4/C=C/C(=[NH+]\c3ccc(cc3)S(=O)(=O)O)C=C4)c6ccc(Nc5cccc(c5)S(=O)(=O)O)cc6
CACTVS 3.341O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.341O[S](=O)(=O)c1ccc(cc1)[NH+]=C2C=CC(C=C2)=C(c3ccc(Nc4cccc(c4)[S](O)(=O)=O)cc3)c5ccc(Nc6cccc(c6)[S](O)(=O)=O)cc5
OpenEye OEToolkits 1.5.0c1cc(cc(c1)S(=O)(=O)O)Nc2ccc(cc2)C(=C3C=CC(=[NH+]c4ccc(cc4)S(=O)(=O)O)C=C3)c5ccc(cc5)Nc6cccc(c6)S(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C37H29N3O9S3/c41-50(42,43)34-21-19-31(20-22-34)38-28-13-7-25(8-14-28)37(26-9-15-29(16-10-26)39-32-3-1-5-35(23-32)51(44,45)46)27-11-17-30(18-12-27)40-33-4-2-6-36(24-33)52(47,48)49/h1-24,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)/p+1

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InChIKey

InChI 1.03QEJOESQJOWWNSS-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.04N-[4-(bis{4-[(3-sulfophenyl)amino]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]-4-sulfoanilinium
OpenEye OEToolkits 1.5.0[4-[bis[4-[(3-sulfophenyl)amino]phenyl]methylidene]-1-cyclohexa-2,5-dienylidene]-(4-sulfophenyl)azanium

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PDB-2zjo:
Crystal structure of hepatitis C virus NS3 helicase with a novel inhibitor

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