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- ChemComp-DIW: 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-in... -

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Basic information

EntryDatabase: PDB chemical components / ID: DIW
NameName: 1-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium

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Chemical information

Composition
Formula: C26H29N2O3S / Number of atoms: 61 / Formula weight: 449.585 / Formal charge: 1
Others

3t0w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3T0W
History
Create componentJul 28, 2011
Other modificationMar 12, 2012
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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)CCC[n+]2c1c(cccc1)c(cc2)\C=C\C=C4\N(c3ccccc3C4(C)C)C
CACTVS 3.370CN1c2ccccc2C(C)(C)C1=CC=Cc3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
OpenEye OEToolkits 1.7.6CC1(c2ccccc2N(C1=CC=Cc3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C

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SMILES CANONICAL

CACTVS 3.370CN\1c2ccccc2C(C)(C)C\1=C\C=C\c3cc[n+](CCC[S](O)(=O)=O)c4ccccc34
OpenEye OEToolkits 1.7.6CC\1(c2ccccc2N(/C1=C/C=C/c3cc[n+](c4c3cccc4)CCCS(=O)(=O)O)C)C

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InChI

InChI 1.03InChI=1S/C26H28N2O3S/c1-26(2)22-12-5-7-14-24(22)27(3)25(26)15-8-10-20-16-18-28(17-9-19-32(29,30)31)23-13-6-4-11-21(20)23/h4-8,10-16,18H,9,17,19H2,1-3H3/p+1

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InChIKey

InChI 1.03NTABMUJQZABQGD-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-(3-sulfopropyl)-4-[(1E,3E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)prop-1-en-1-yl]quinolinium
OpenEye OEToolkits 1.7.63-[4-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

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PDB entries

Showing all 2 items

PDB-3t0w:
Fluorogen activating protein M8VL in complex with dimethylindole red

PDB-3t0x:
Fluorogen Activating Protein M8VLA4(S55P) in complex with dimethylindole red

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