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- ChemComp-5A8: 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5A8
NameName: 5'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)ethyl]amino}-2-oxoethyl)sulfanyl]adenosine

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Chemical information

Composition
Formula: C22H24N10O4S / Number of atoms: 61 / Formula weight: 524.556 / Formal charge: 0
Others

5dhu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5A8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DHU
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 12.01c5nc4n(C1C(C(O)C(O1)CN=[N+]=[N-])O)c(SCC(NCCc3c2c(cccc2)nc3)=O)nc4c(n5)N
CACTVS 3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCC(=O)NCCc4c[nH]c5ccccc45)nc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3C5C(C(C(O5)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)NCCc4c[nH]c5ccccc45)nc12
OpenEye OEToolkits 1.9.2c1ccc2c(c1)c(c[nH]2)CCNC(=O)CSc3nc4c(ncnc4n3[C@H]5[C@@H]([C@@H]([C@H](O5)CN=[N+]=[N-])O)O)N

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InChI

InChI 1.03InChI=1S/C22H24N10O4S/c23-19-16-20(28-10-27-19)32(21-18(35)17(34)14(36-21)8-29-31-24)22(30-16)37-9-15(33)25-6-5-11-7-26-13-4-2-1-3-12(11)13/h1-4,7,10,14,17-18,21,26,34-35H,5-6,8-9H2,(H,25,33)(H2,23,27,28)/t14-,17-,18-,21-/m1/s1

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InChIKey

InChI 1.03NZVSVIHQZMZCNV-HAXDFEGKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-azido-5'-deoxy-8-[(2-{[2-(1H-indol-3-yl)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-(1H-indol-3-yl)ethyl]ethanamide

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PDB entries

Showing all 1 items

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

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