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- ChemComp-DVL: 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-... -

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Basic information

EntryDatabase: PDB chemical components / ID: DVL
NameName: 3-(1,3-benzothiazol-2-yl)-2-[[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methoxy]-5-methyl-benzaldehyde

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Chemical information

Composition
Formula: C28H27NO8S / Number of atoms: 65 / Formula weight: 537.581 / Formal charge: 0
Others

6kuz

Type: non-polymer / PDB classification: HETAIN / Three letter code: DVL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6KUZ
History
Create componentSep 9, 2019
Modify coordinatesOct 2, 2019
Initial releaseJul 8, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385Cc1cc(C=O)c(OCc2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2)c(c1)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)OC5C(C(C(C(O5)CO)O)O)O)C=O

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SMILES CANONICAL

CACTVS 3.385Cc1cc(C=O)c(OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc2)c(c1)c4sc5ccccc5n4
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1)c2nc3ccccc3s2)OCc4ccc(cc4)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)C=O

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InChI

InChI 1.03InChI=1S/C28H27NO8S/c1-15-10-17(12-30)26(19(11-15)27-29-20-4-2-3-5-22(20)38-27)35-14-16-6-8-18(9-7-16)36-28-25(34)24(33)23(32)21(13-31)37-28/h2-12,21,23-25,28,31-34H,13-14H2,1H3/t21-,23+,24+,25-,28-/m1/s1

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InChIKey

InChI 1.03OIAKZSZIDGSPEQ-WRPMCVFTSA-N

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PDB entries

Showing all 1 items

PDB-6kuz:
E.coli beta-galactosidase (E537Q) in complex with fluorescent probe KSL01

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