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- ChemComp-649: 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 649
NameName: 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine

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Chemical information

Composition
Formula: C27H38N6O8S / Number of atoms: 80 / Formula weight: 606.691 / Formal charge: 0
Others

5hm3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 649 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5HM3
History
Create componentJan 24, 2016
Initial releaseApr 6, 2016
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 12.01C(CCCCCCCCOc1ccccc1)CC(NS(=O)(=O)OCC2OC(C(C2O)O)n3cnc4c3ncnc4N)=O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCCCCCCCCCOc4ccccc4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.4c1ccc(cc1)OCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C27H38N6O8S/c28-25-22-26(30-17-29-25)33(18-31-22)27-24(36)23(35)20(41-27)16-40-42(37,38)32-21(34)14-10-5-3-1-2-4-6-11-15-39-19-12-8-7-9-13-19/h7-9,12-13,17-18,20,23-24,27,35-36H,1-6,10-11,14-16H2,(H,32,34)(H2,28,29,30)/t20-,23-,24-,27-/m1/s1

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InChIKey

InChI 1.03VLRIGNDIFPKPGQ-ZCIWVVNKSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine
OpenEye OEToolkits 2.0.4[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(11-phenoxyundecanoyl)sulfamate

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PDB entries

Showing all 3 items

PDB-5hm3:
2.25 Angstrom Resolution Crystal Structure of Long-chain-fatty-acid-AMP Ligase FadD32 from Mycobacterium tuberculosis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine

PDB-5icr:
2.25 Angstrom Resolution Crystal Structure of Fatty-Acid-CoA Ligase (FadD32) from Mycobacterium smegmatis in complex with Inhibitor 5'-O-[(11-phenoxyundecanoyl)sulfamoyl]adenosine.

PDB-8iqu:
Structure of MtbFadD23 with PhU-AMS

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