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- ChemComp-96T: 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 96T
NameName: 3-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol

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Chemical information

Composition
Formula: C29H37N2O2 / Number of atoms: 70 / Formula weight: 445.616 / Formal charge: 1
Others

5ns4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 96T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NS4
History
Create componentApr 26, 2017
Initial releaseDec 20, 2017
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 3.385CC1(C)C(=CC=CC2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1C=CC=C3C(c4ccccc4N3CCCO)(C)C)CCCO)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)/C(=C/C=C/C2=[N+](CCCO)c3ccccc3C2(C)C)N(CCCO)c4ccccc14
OpenEye OEToolkits 2.0.6CC1(c2ccccc2[N+](=C1/C=C/C=C\3/C(c4ccccc4N3CCCO)(C)C)CCCO)C

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InChI

InChI 1.03InChI=1S/C29H37N2O2/c1-28(2)22-12-5-7-14-24(22)30(18-10-20-32)26(28)16-9-17-27-29(3,4)23-13-6-8-15-25(23)31(27)19-11-21-33/h5-9,12-17,32-33H,10-11,18-21H2,1-4H3/q+1

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InChIKey

InChI 1.03RABDLLNSNYDNIC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(2~{Z})-2-[(~{E})-3-[3,3-dimethyl-1-(3-oxidanylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-indol-1-yl]propan-1-ol

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PDB entries

Showing all 1 items

PDB-5ns4:
Crystal structures of Cy3 cyanine fluorophores stacked onto the end of double-stranded RNA

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