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- ChemComp-A4D: 5'-thioadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: A4D
NameName: 5'-thioadenosine

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Chemical information

Composition
Formula: C10H13N5O3S / Number of atoms: 32 / Formula weight: 283.307 / Formal charge: 0
Others

3iob

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A4D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IOB
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 11.02n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CS)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CS)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CS)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CS)O)O)N

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InChI

InChI 1.03InChI=1S/C10H13N5O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(1-19)18-10/h2-4,6-7,10,16-17,19H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03HLJHWWUZHBUUAC-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 11.025'-thioadenosine
OpenEye OEToolkits 1.6.1(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-3iob:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.80 Ang resolution in complex with 5'-deoxy-5'-thioadenosine

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