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- ChemComp-3UK: 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: 3UK
NameName: 5'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C17H19N6O8P / Number of atoms: 51 / Formula weight: 466.342 / Formal charge: 0
Others

4wv3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3UK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WV3
History
Create componentNov 4, 2014
Initial releaseNov 11, 2015
External linksUniChem / ChemSpider / 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 12.01O=P(OC(=O)c1ccccc1N)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccccc1C(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.9.2c1ccc(c(c1)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/C17H19N6O8P/c18-9-4-2-1-3-8(9)17(26)31-32(27,28)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5,18H2,(H,27,28)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03XZXXWUQOHYJTTC-XNIJJKJLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-[(2-aminobenzoyl)oxy](hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.9.2[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 2-azanylbenzoate

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PDB entries

Showing all 4 items

PDB-4wv3:
Crystal structure of the anthranilate CoA ligase AuaEII in complex with anthranoyl-AMP

PDB-5oe3:
Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 1)

PDB-5oe4:
Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 2)

PDB-5oe5:
Crystal structure of the N-terminal domain of PqsA in complex with anthraniloyl-AMP (crystal form 3)

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