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- ChemComp-5AQ: 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 5AQ
NameName: 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine

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Chemical information

Composition
Formula: C20H24N6O5S / Number of atoms: 56 / Formula weight: 460.507 / Formal charge: 0
Others

5dhp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5AQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DHP
History
Create componentAug 31, 2015
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / 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 12.01c4nc3n(C1C(C(C(O1)CO)O)O)c(SCC(NCCc2ccccc2)=O)nc3c(n4)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(SCC(=O)NCCc4ccccc4)nc12
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4ccccc4)nc12
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C20H24N6O5S/c21-17-14-18(24-10-23-17)26(19-16(30)15(29)12(8-27)31-19)20(25-14)32-9-13(28)22-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,27,29-30H,6-9H2,(H,22,28)(H2,21,23,24)/t12-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03WAETXEWYOOCYCX-BGIGGGFGSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine
OpenEye OEToolkits 1.9.22-[6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-(2-phenylethyl)ethanamide

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PDB entries

Showing all 1 items

PDB-5dhp:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a novel inhibitor

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