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- ChemComp-A2H: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol m... -

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Basic information

EntryDatabase: PDB chemical components / ID: A2H
NameName: 4-Chloro-3-aminomethyl-7-[ethoxy]-3H-benzo[C][1,2]oxaborol-1-ol modified adenosine

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Chemical information

Composition
Formula: C20H22BClN6O9P / Number of atoms: 60 / Formula weight: 567.661 / Formal charge: -3
Others

5agt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A2H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AGT
History
Create componentFeb 3, 2015
Initial releaseMar 2, 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

CACTVS 3.385CCOc1ccc(Cl)c2[CH](CN)O[B-]3(O[CH]4[CH](CO[P]([O-])([O-])=O)O[CH]([CH]4O3)n5cnc6c(N)ncnc56)c12
OpenEye OEToolkits 1.7.6[B-]12(c3c(ccc(c3C(O1)CN)Cl)OCC)OC4C(OC(C4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(Cl)c2[C@@H](CN)O[B-]3(O[C@@H]4[C@@H](CO[P]([O-])([O-])=O)O[C@H]([C@@H]4O3)n5cnc6c(N)ncnc56)c12
OpenEye OEToolkits 1.7.6[B-]12(c3c(ccc(c3[C@H](O1)CN)Cl)OCC)O[C@@H]4[C@H](O[C@H]([C@@H]4O2)n5cnc6c5ncnc6N)COP(=O)([O-])[O-]

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InChI

InChI 1.03InChI=1S/C20H24BClN6O9P/c1-2-32-10-4-3-9(22)13-11(5-23)35-21(14(10)13)36-16-12(6-33-38(29,30)31)34-20(17(16)37-21)28-8-27-15-18(24)25-7-26-19(15)28/h3-4,7-8,11-12,16-17,20H,2,5-6,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/q-1/p-2/t11-,12-,16-,17-,20-,21+/m1/s1

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InChIKey

InChI 1.03QVHGEDIRODVXDV-RIMGRJFKSA-L

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6[(1S,5R,6R,7'S,8R)-7'-(aminomethyl)-6-(6-aminopurin-9-yl)-5'-chloranyl-2'-ethoxy-spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-8-yl]methyl phosphate

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PDB entries

Showing all 3 items

PDB-5agt:
Crystal structure of the LeuRS editing domain of Mycobacterium tuberculosis in complex with the adduct (S)-3-(Aminomethyl)-4-chloro-7-ethoxybenzo[c][1,2]oxaborol-1(3H)-ol-AMP

PDB-5fom:
Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain complex with the adduct AMP-AN6426

PDB-6lr6:
The crystal structure of human cytoplasmic LRS

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