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- ChemComp-7LS: 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7LS
NameName: 2-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-one

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Chemical information

Composition
Formula: C23H22N4O7 / Number of atoms: 56 / Formula weight: 466.443 / Formal charge: 0
Others

5mem

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7LS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5MEM
History
Create componentNov 16, 2016
Initial releaseNov 29, 2017
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)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)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)N2C=CC(=NC2=O)Nc3ccc4Nc5ccccc5C(=O)c4c3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)c3cc(ccc3N2)NC4=NC(=O)N(C=C4)[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/C23H22N4O7/c28-10-16-19(30)20(31)21(32)22(34-16)27-8-7-17(26-23(27)33)24-11-5-6-15-13(9-11)18(29)12-3-1-2-4-14(12)25-15/h1-9,16,19-22,28,30-32H,10H2,(H,25,29)(H,24,26,33)/t16-,19-,20+,21-,22-/m1/s1

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InChIKey

InChI 1.03GFASNZAXNSUSSV-RECXWPGBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.62-[[1-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanylidene-pyrimidin-4-yl]amino]-10~{H}-acridin-9-one

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PDB entries

Showing all 1 items

PDB-5mem:
A potent fluorescent inhibitor of glycogen phosphorylase as a catalytic site probe.

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