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- ChemComp-CKZ: (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: CKZ
NameName: (2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

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Chemical information

Composition
Formula: C21H21N3O5 / Number of atoms: 50 / Formula weight: 395.409 / Formal charge: 0
Others

6f3r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CKZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F3R
History
Create componentNov 28, 2017
Initial releaseFeb 28, 2018
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 3.385OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)C5C(C(C(C(O5)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)c2[nH]c(nn2)c3ccc4c(Cc5ccccc45)c3
OpenEye OEToolkits 2.0.6c1ccc-2c(c1)Cc3c2ccc(c3)c4[nH]c(nn4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C21H21N3O5/c25-9-15-16(26)17(27)18(28)19(29-15)21-22-20(23-24-21)11-5-6-14-12(8-11)7-10-3-1-2-4-13(10)14/h1-6,8,15-19,25-28H,7,9H2,(H,22,23,24)/t15-,16-,17+,18-,19-/m1/s1

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InChIKey

InChI 1.03TZDHXEVIRUMISB-UJWQCDCRSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[5-(9~{H}-fluoren-2-yl)-4~{H}-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-6f3r:
The crystal structure of Glycogen Phosphorylase in complex with 10c

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