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- ChemComp-F6L: 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(ox... -

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Basic information

EntryDatabase: PDB chemical components / ID: F6L
NameName: 4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid

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Chemical information

Composition
Formula: C32H34NO8 / Number of atoms: 75 / Formula weight: 560.614 / Formal charge: 1
Others

7btk

Type: non-polymer / PDB classification: HETAIN / Three letter code: F6L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BTK
History
Create componentApr 2, 2020
Initial releaseMar 3, 2021
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)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 2.0.7CC1(c2ccccc2[N+](=C1C=Cc3ccc(cc3)OC4C(C(C(C(O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)c2ccccc2[N+](=C1\C=C\c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 2.0.7CC1(c2ccccc2[N+](=C1/C=C/c3ccc(cc3)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)Cc5ccc(cc5)C(=O)O)C

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InChI

InChI 1.03InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1

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InChIKey

InChI 1.03ZRXNUVMWWIBYNP-BARJCIPKSA-O

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PDB entries

Showing all 1 items

PDB-7btk:
E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSA01

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