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- ChemComp-44M: 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-th... -

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Basic information

EntryDatabase: PDB chemical components / ID: 44M
NameName: 2'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine

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Chemical information

Composition
Formula: C20H28N12O6S2 / Number of atoms: 68 / Formula weight: 596.643 / Formal charge: 0
Others

4xtw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 44M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XTW
History
Create componentFeb 4, 2015
Create componentApr 21, 2015
Initial releaseSep 2, 2015
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 12.01[N-]=[N+]=N/C3C(C(CNS(NC(CCCCC2C1C(NC(N1)=O)CS2)=O)(=O)=O)OC3n5c4c(c(N)ncn4)nc5)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)[CH](O)[CH]3N=[N+]=[N-]
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)O)N=[N+]=[N-])N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)[C@@H](O)[C@H]3N=[N+]=[N-]
OpenEye OEToolkits 1.9.2c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)O)N=[N+]=[N-])N

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InChI

InChI 1.03InChI=1S/C20H28N12O6S2/c21-17-15-18(24-7-23-17)32(8-25-15)19-14(29-31-22)16(34)10(38-19)5-26-40(36,37)30-12(33)4-2-1-3-11-13-9(6-39-11)27-20(35)28-13/h7-11,13-14,16,19,26,34H,1-6H2,(H,30,33)(H2,21,23,24)(H2,27,28,35)/t9-,10+,11-,13-,14+,16+,19+/m0/s1

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InChIKey

InChI 1.03ADVDUOWDPHQFNE-FALSPVJTSA-N

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SYSTEMATIC NAME

ACDLabs 12.012'-azido-2',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
OpenEye OEToolkits 1.9.25-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-oxidanyl-oxolan-2-yl]methylsulfamoyl]pentanamide

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PDB entries

Showing all 1 items

PDB-4xtw:
Mycobacterium tuberculosis biotin ligase complexed with bisubstrate inhibitor 46 with azide in place of 2'OH

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