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- ChemComp-6GN: 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6GN
NameName: 1-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium

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Chemical information

Composition
Formula: C33H45N5O7S2 / Number of atoms: 92 / Formula weight: 687.87 / Formal charge: 2
Others

5j74

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6GN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J74
History
Create componentApr 6, 2016
Initial releaseMay 25, 2016
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 12.01C(N)COCCOCCNC(=O)CCC(NCCC[n+]3ccc(Cc2[n+](c1c(cccc1)s2)CCCS(O)(=O)=O)c4c3cccc4)=O
CACTVS 3.385NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O

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SMILES CANONICAL

CACTVS 3.385NCCOCCOCCNC(=O)CCC(=O)NCCC[n+]1ccc(Cc2sc3ccccc3[n+]2CCC[S](O)(=O)=O)c4ccccc14
OpenEye OEToolkits 2.0.4c1ccc2c(c1)c(cc[n+]2CCCNC(=O)CCC(=O)NCCOCCOCCN)Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)O

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InChI

InChI 1.03InChI=1S/C33H43N5O7S2/c34-14-20-44-22-23-45-21-16-36-32(40)12-11-31(39)35-15-5-17-37-19-13-26(27-7-1-2-8-28(27)37)25-33-38(18-6-24-47(41,42)43)29-9-3-4-10-30(29)46-33/h1-4,7-10,13,19H,5-6,11-12,14-18,20-25,34H2,(H-2,35,36,39,40,41,42,43)/p+2

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InChIKey

InChI 1.03WTDQEZATLRLHFH-UHFFFAOYSA-P

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SYSTEMATIC NAME

ACDLabs 12.011-(17-amino-5,8-dioxo-12,15-dioxa-4,9-diazaheptadecan-1-yl)-4-{[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
OpenEye OEToolkits 2.0.43-[2-[[1-[3-[[4-[2-[2-(2-azanylethoxy)ethoxy]ethylamino]-4-oxidanylidene-butanoyl]amino]propyl]quinolin-1-ium-4-yl]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

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PDB entries

Showing all 1 items

PDB-5j74:
Fluorogen activating protein AM2.2 in complex with TO1-2p

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