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- ChemComp-38Y: 3-(AMINOMETHYL)-4-BROMO-7-ETHOXYBENZO[C][1,2]OXABOROL-1(3H)-OL-MO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 38Y
NameName: 3-(aminomethyl)-4-bromo-7-ethoxybenzo[C][1,2]oxaborol-1(3H)-ol-modified adenosine

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Chemical information

Composition
Formula: C20H25BBrN6O9P / Number of atoms: 63 / Formula weight: 615.136 / Formal charge: 0
Others

5ags

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 38Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AGS
History
Create componentFeb 3, 2015
Other modificationJun 18, 2015
Initial releaseMar 9, 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 12.01Brc1ccc(OCC)cc1C(OB4OC5C(OC(n2c3ncnc(N)c3nc2)C5O4)COP(=O)(O)O)CN
CACTVS 3.385CCOc1ccc(Br)c(c1)[CH](CN)OB2O[CH]3[CH](CO[P](O)(O)=O)O[CH]([CH]3O2)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.7.6B1(OC2C(OC(C2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)OC(CN)c5cc(ccc5Br)OCC

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(Br)c(c1)[C@@H](CN)OB2O[C@@H]3[C@@H](CO[P](O)(O)=O)O[C@H]([C@@H]3O2)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.7.6B1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)n3cnc4c3ncnc4N)COP(=O)(O)O)O[C@H](CN)c5cc(ccc5Br)OCC

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InChI

InChI 1.03InChI=1S/C20H25BBrN6O9P/c1-2-32-10-3-4-12(22)11(5-10)13(6-23)35-21-36-16-14(7-33-38(29,30)31)34-20(17(16)37-21)28-9-27-15-18(24)25-8-26-19(15)28/h3-5,8-9,13-14,16-17,20H,2,6-7,23H2,1H3,(H2,24,25,26)(H2,29,30,31)/t13-,14-,16-,17-,20-/m1/s1

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InChIKey

InChI 1.03SFZDVNHRQSVZOB-CDUMDVBJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(3aS,4R,6R,6aR)-2-[(1S)-2-amino-1-(2-bromo-5-ethoxyphenyl)ethoxy]-6-(6-amino-9H-purin-9-yl)tetrahydrofuro[3,4-d][1,3,2]dioxaborol-4-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(3aR,4R,6R,6aS)-4-(6-aminopurin-9-yl)-2-[(1S)-2-azanyl-1-(2-bromanyl-5-ethoxy-phenyl)ethoxy]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

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

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