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- ChemComp-KVE: (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVE
NameName: (2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(4-naphthalen-2-yl-1,3-thiazol-2-yl)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C19H19NO5S / Number of atoms: 45 / Formula weight: 373.423 / Formal charge: 0
Others

6s4p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4P
History
Create componentJun 29, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2scc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3csc(n3)C4C(C(C(C(O4)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2scc(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3csc(n3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C19H19NO5S/c21-8-14-15(22)16(23)17(24)18(25-14)19-20-13(9-26-19)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9,14-18,21-24H,8H2/t14-,15-,16+,17-,18-/m1/s1

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InChIKey

InChI 1.03NRPWZWOXDUROHO-UYTYNIKBSA-N

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PDB entries

Showing all 1 items

PDB-6s4p:
The crystal structure of glycogen phosphorylase in complex with 13

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