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- ChemComp-G4A: 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfop... -

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Basic information

EntryDatabase: PDB chemical components / ID: G4A
NameName: 2-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium

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Chemical information

Composition
Formula: C19H19N2O4S2 / Number of atoms: 46 / Formula weight: 403.495 / Formal charge: 1
Others

6db8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G4A / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DB8
History
Create componentMay 4, 2018
Initial releaseNov 14, 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 12.01c4c3c(O\C(=C/c2sc1ccccc1[n+]2CCCS(O)(=O)=O)N3C)ccc4
CACTVS 3.385CN1C(Oc2ccccc12)=Cc3sc4ccccc4[n+]3CCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CN1c2ccccc2OC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385CN1\C(Oc2ccccc12)=C\c3sc4ccccc4[n+]3CCC[S](O)(=O)=O
OpenEye OEToolkits 2.0.6CN\1c2ccccc2O/C1=C\c3[n+](c4ccccc4s3)CCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C19H18N2O4S2/c1-20-14-7-2-4-9-16(14)25-18(20)13-19-21(11-6-12-27(22,23)24)15-8-3-5-10-17(15)26-19/h2-5,7-10,13H,6,11-12H2,1H3/p+1

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InChIKey

InChI 1.03AHPYSIGATYXERL-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.012-[(Z)-(3-methyl-1,3-benzoxazol-2(3H)-ylidene)methyl]-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium
OpenEye OEToolkits 2.0.63-[2-[(~{Z})-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

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PDB-6db8:
Structural basis for promiscuous binding and activation of fluorogenic dyes by DIR2s RNA aptamer

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