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- ChemComp-KV5: (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen... -

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Basic information

EntryDatabase: PDB chemical components / ID: KV5
NameName: (2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(2-naphthalen-2-yl-1~{H}-imidazol-4-yl)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C19H20N2O5 / Number of atoms: 46 / Formula weight: 356.373 / Formal charge: 0
Others

6s4o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KV5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S4O
History
Create componentJun 29, 2019
Initial releaseFeb 19, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c[nH]c(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3[nH]cc(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)c2c[nH]c(n2)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.7c1ccc2cc(ccc2c1)c3[nH]cc(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/C19H20N2O5/c22-9-14-15(23)16(24)17(25)18(26-14)13-8-20-19(21-13)12-6-5-10-3-1-2-4-11(10)7-12/h1-8,14-18,22-25H,9H2,(H,20,21)/t14-,15-,16+,17-,18+/m1/s1

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InChIKey

InChI 1.03VRUXFQSZTNCMBM-SFFUCWETSA-N

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PDB entries

Showing all 1 items

PDB-6s4o:
The crystal structure of glycogen phosphorylase in complex with 9

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