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- ChemComp-Y0X: 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis... -

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Basic information

EntryDatabase: PDB chemical components / ID: Y0X
NameName: 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)

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Chemical information

Composition
Formula: C34H28N6O16S4 / Number of atoms: 88 / Formula weight: 904.877 / Formal charge: 0
Others

3u18

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Y0X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3U18
History
Create componentOct 6, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01O=S(=O)(O)c6c5ccc(/N=N/c1ccc(cc1OC)c4ccc(/N=N/c3ccc2c(cc(c(c2c3O)N)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4)c(O)c5c(N)c(c6)S(=O)(=O)O
CACTVS 3.370COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4
OpenEye OEToolkits 1.7.2COc1cc(ccc1N=Nc2ccc3c(cc(c(c3c2O)N)S(=O)(=O)O)S(=O)(=O)O)c4ccc(c(c4)OC)N=Nc5ccc6c(cc(c(c6c5O)N)S(=O)(=O)O)S(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4
OpenEye OEToolkits 1.7.2COc1c(ccc(c1)c2cc(c(cc2)/N=N/c3c(c4c(c(cc(c4cc3)S(=O)(=O)O)S(=O)(=O)O)N)O)OC)/N=N/c5c(c6c(c(cc(c6cc5)S(=O)(=O)O)S(=O)(=O)O)N)O

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InChI

InChI 1.03InChI=1S/C34H28N6O16S4/c1-55-23-11-15(3-7-19(23)37-39-21-9-5-17-25(57(43,44)45)13-27(59(49,50)51)31(35)29(17)33(21)41)16-4-8-20(24(12-16)56-2)38-40-22-10-6-18-26(58(46,47)48)14-28(60(52,53)54)32(36)30(18)34(22)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b39-37+,40-38+

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InChIKey

InChI 1.03OHMJKMNGYYWCHB-HVMBLDELSA-N

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SYSTEMATIC NAME

ACDLabs 12.016,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
OpenEye OEToolkits 1.7.24-azanyl-6-[(E)-[4-[4-[(E)-(8-azanyl-1-oxidanyl-5,7-disulfo-naphthalen-2-yl)diazenyl]-3-methoxy-phenyl]-2-methoxy-phenyl]diazenyl]-5-oxidanyl-naphthalene-1,3-disulfonic acid

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PDB entries

Showing all 1 items

PDB-3u18:
Chicago Sky Blue 6B, A Novel Inhibitor for Macrophage Migration Inhibitory Factor

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