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- ChemComp-9SN: 6-fluoroanthraniloyl-AMP -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SN
NameName: 6-fluoroanthraniloyl-amp

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Chemical information

Composition
Formula: C17H18FN6O8P / Number of atoms: 51 / Formula weight: 484.332 / Formal charge: 0
Others

5oe6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OE6
History
Create componentJul 7, 2017
Initial releaseSep 6, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1cccc(F)c1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)F)C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N

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InChI

InChI 1.03InChI=1S/C17H18FN6O8P/c18-7-2-1-3-8(19)10(7)17(27)32-33(28,29)30-4-9-12(25)13(26)16(31-9)24-6-23-11-14(20)21-5-22-15(11)24/h1-3,5-6,9,12-13,16,25-26H,4,19H2,(H,28,29)(H2,20,21,22)/t9-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03IWRUVECWXLGDCT-RVXWVPLUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-azanyl-6-fluoranyl-benzoate

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PDB entries

Showing all 1 items

PDB-5oe6:
Crystal structure of the N-terminal domain of PqsA in complex with 6-fluoroanthraniloyl-AMP (crystal form 1)

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