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- ChemComp-A7D: 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: A7D
NameName: 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine

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Chemical information

Composition
Formula: C14H21N5O5S / Number of atoms: 46 / Formula weight: 371.412 / Formal charge: 0
Others

3ioe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A7D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3IOE
History
Create componentAug 19, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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)CSCCC(O)CO)N
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CSCC[CH](O)CO)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(CO)O)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCC[C@@H](O)CO)[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)CSCC[C@H](CO)O)O)O)N

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InChI

InChI 1.03InChI=1S/C14H21N5O5S/c15-12-9-13(17-5-16-12)19(6-18-9)14-11(23)10(22)8(24-14)4-25-2-1-7(21)3-20/h5-8,10-11,14,20-23H,1-4H2,(H2,15,16,17)/t7-,8-,10-,11-,14-/m1/s1

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InChIKey

InChI 1.03QSBLNOGMFRGVGL-BAYCTPFLSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3ioe:
Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine

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