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- ChemComp-DSH: 5'-S-(3-aminopropyl)-5'-thioadenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: DSH
NameName: 5'-S-(3-aminopropyl)-5'-thioadenosine

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Chemical information

Composition
Formula: C13H20N6O3S / Number of atoms: 43 / Formula weight: 340.401 / Formal charge: 0
Others

3rw9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DSH / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RW9
History
Create componentMay 12, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
CACTVS 3.370NCCCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCCN)O)O)N

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SMILES CANONICAL

CACTVS 3.370NCCCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.7.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCCCN)O)O)N

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InChI

InChI 1.03InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1

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InChIKey

InChI 1.03FUSRAALGPJJIRO-QYVSTXNMSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-(3-aminopropyl)-5'-thioadenosine
OpenEye OEToolkits 1.7.2(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(3-azanylpropylsulfanylmethyl)oxolane-3,4-diol

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PDB entries

Showing all 4 items

PDB-3rw9:
Crystal Structure of human Spermidine Synthase in Complex with decarboxylated S-adenosylhomocysteine

PDB-5is7:
Crystal structure of mouse CARM1 in complex with decarboxylated SAH

PDB-6bq3:
Crystal structure of Medicago truncatula Thermospermine Synthase (MtTSPS) in complex with 5'-S-(3-aminopropyl)-5'-thioadenosine

PDB-6yml:
Crystal structure of the SAM-SAH riboswitch with decarboxylated SAH

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