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- ChemComp-6O2: [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6O2
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate
Synonyms: ABPA3

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Chemical information

Composition
Formula: C18H18N6O6S / Number of atoms: 49 / Formula weight: 446.437 / Formal charge: 0
Others

5l6h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6O2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L6H
History
Create componentMay 30, 2016
Initial releaseJun 14, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 3.385N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23
OpenEye OEToolkits 2.0.5C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS(=O)(=O)N)O)O

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SMILES CANONICAL

CACTVS 3.385N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23
OpenEye OEToolkits 2.0.5C#Cc1cccc(c1)Nc2c3c(ncn2)n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=O)(=O)N)O)O

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InChI

InChI 1.03InChI=1S/C18H18N6O6S/c1-2-10-4-3-5-11(6-10)23-16-13-17(21-8-20-16)24(9-22-13)18-15(26)14(25)12(30-18)7-29-31(19,27)28/h1,3-6,8-9,12,14-15,18,25-26H,7H2,(H2,19,27,28)(H,20,21,23)/t12-,14-,15-,18-/m1/s1

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InChIKey

InChI 1.03LZNFQRSVDZCPTR-SCFUHWHPSA-N

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PDB entries

Showing all 1 items

PDB-5l6h:
Uba1 in complex with Ub-ABPA3 covalent adduct

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