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- ChemComp-5AG: 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoet... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5AG
NameName: 5'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

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Chemical information

Composition
Formula: C22H23N9O4S / Number of atoms: 59 / Formula weight: 509.541 / Formal charge: 0
Others

5dhs

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5AG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DHS
History
Create componentAug 31, 2015
Initial releaseSep 14, 2016
External linksUniChem / ChemSpider / 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(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc2cc(C#C)ccc2)=O)nc3c(n4)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12
OpenEye OEToolkits 1.9.2C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CN=[N+]=[N-])O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4cccc(c4)C#C)nc12
OpenEye OEToolkits 1.9.2C#Cc1cccc(c1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CN=[N+]=[N-])O)O)N

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InChI

InChI 1.03InChI=1S/C22H23N9O4S/c1-2-12-4-3-5-13(8-12)6-7-25-15(32)10-36-22-29-16-19(23)26-11-27-20(16)31(22)21-18(34)17(33)14(35-21)9-28-30-24/h1,3-5,8,11,14,17-18,21,33-34H,6-7,9-10H2,(H,25,32)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1

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InChIKey

InChI 1.03HEZMFPGXYOAFRQ-HAXDFEGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-azido-5'-deoxy-8-[(2-{[2-(3-ethynylphenyl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine
OpenEye OEToolkits 1.9.22-[6-azanyl-9-[(2R,3R,4S,5R)-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[2-(3-ethynylphenyl)ethyl]ethanamide

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PDB entries

Showing all 1 items

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

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