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- ChemComp-BG2: 8-bromoguanosine -

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Basic information

EntryDatabase: PDB chemical components / ID: BG2
NameName: 8-bromoguanosine

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Chemical information

Composition
Formula: C10H12BrN5O5 / Number of atoms: 33 / Formula weight: 362.137 / Formal charge: 0
Others

4da8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BG2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DA8
History
Create componentJan 20, 2012
Initial releaseSep 21, 2012
External linksUniChem / ChemSpider / ChEBI / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C1c2nc(Br)n(c2N=C(N)N1)C3OC(C(O)C3O)CO
CACTVS 3.370NC1=Nc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C(C1C(C(C(O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)O

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SMILES CANONICAL

CACTVS 3.370NC1=Nc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(Br)nc2C(=O)N1
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@H]([C@@H](O1)n2c3c(nc2Br)C(=O)NC(=N3)N)O)O)O

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InChI

InChI 1.03InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2-,4-,5-,8-/m1/s1

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InChIKey

InChI 1.03ASUCSHXLTWZYBA-UMMCILCDSA-N

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SYSTEMATIC NAME

ACDLabs 12.018-bromoguanosine
OpenEye OEToolkits 1.7.62-azanyl-8-bromanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1H-purin-6-one

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PDB entries

Showing all 1 items

PDB-4da8:
Crystal structure of the hexameric purine nucleoside phosphorylase from Bacillus subtilis in complex with 8-bromoguanosine

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