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- ChemComp-JNB: ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tri... -

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Basic information

EntryDatabase: PDB chemical components / ID: JNB
NameName: ~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-phenyl-benzamide

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Chemical information

Composition
Formula: C19H21NO6 / Number of atoms: 47 / Formula weight: 359.373 / Formal charge: 0
Others

6r0i

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JNB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6R0I
History
Create componentMar 13, 2019
Initial releaseApr 17, 2019
External linksUniChem / ChemSpider / Nikkaji / 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](NC(=O)c2ccc(cc2)c3ccccc3)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(=O)NC3C(C(C(C(O3)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](NC(=O)c2ccc(cc2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C19H21NO6/c21-10-14-15(22)16(23)17(24)19(26-14)20-18(25)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14-17,19,21-24H,10H2,(H,20,25)/t14-,15-,16+,17-,19-/m1/s1

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InChIKey

InChI 1.03FEGAJDJNSVSMNR-OGJJZOIMSA-N

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PDB entries

Showing all 1 items

PDB-6r0i:
Glycogen Phosphorylase b in complex with 4

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