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- ChemComp-J2J: 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphor... -

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Basic information

EntryDatabase: PDB chemical components / ID: J2J
NameName: 5'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine

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Chemical information

Composition
Formula: C17H18N5O10P / Number of atoms: 51 / Formula weight: 483.326 / Formal charge: 0
Others

6e97

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E97
History
Create componentAug 3, 2018
Initial releaseAug 21, 2019
External linksUniChem / ChemSpider / Brenda / ChEBI / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / SureChEMBL / 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 12.01c2nc1n(cnc1c(n2)N)C3OC(C(C3O)O)COP(=O)(OC(c4cccc(c4O)O)=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)OC(=O)c4cccc(O)c4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)OP(=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[P](O)(=O)OC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)O)O)C(=O)OP(=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/C17H18N5O10P/c18-14-10-15(20-5-19-14)22(6-21-10)16-13(26)12(25)9(31-16)4-30-33(28,29)32-17(27)7-2-1-3-8(23)11(7)24/h1-3,5-6,9,12-13,16,23-26H,4H2,(H,28,29)(H2,18,19,20)/t9-,12-,13-,16-/m1/s1

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InChIKey

InChI 1.03ULPVJDOMCRTJSN-RVXWVPLUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(S)-[(2,3-dihydroxybenzene-1-carbonyl)oxy](hydroxy)phosphoryl]adenosine
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] 2,3-bis(oxidanyl)benzoate

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PDB entries

Showing all 1 items

PDB-6e97:
Crystal structure of the aryl acid adenylating enzyme FscC from Fuscachelin NRPS in complex with DHB-adenylate

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