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- ChemComp-BA7: [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(... -

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Basic information

EntryDatabase: PDB chemical components / ID: BA7
NameName: [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] benzoate

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Chemical information

Composition
Formula: C22H27N5O15P2 / Number of atoms: 71 / Formula weight: 663.422 / Formal charge: 0
Others

7f51

Type: non-polymer / PDB classification: HETAIN / Three letter code: BA7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7F51
History
Create componentJun 26, 2021
Initial releaseMar 16, 2022
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 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](OC(=O)c5ccccc5)[CH]4O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)OC2C(C(OC2O)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@@H](O)[C@H](OC(=O)c5ccccc5)[C@@H]4O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1ccc(cc1)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2O)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O

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InChI

InChI 1.03InChI=1S/C22H27N5O15P2/c23-18-13-19(25-8-24-18)27(9-26-13)20-16(30)14(28)11(39-20)6-37-43(33,34)42-44(35,36)38-7-12-15(29)17(22(32)40-12)41-21(31)10-4-2-1-3-5-10/h1-5,8-9,11-12,14-17,20,22,28-30,32H,6-7H2,(H,33,34)(H,35,36)(H2,23,24,25)/t11-,12-,14-,15-,16-,17-,20-,22-/m1/s1

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InChIKey

InChI 1.03MMZWJWZBUSRQKT-CJXJKIKOSA-N

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PDB entries

Showing all 1 items

PDB-7f51:
Crystal structure of Hst2 in complex with 2'-O-Benzoyl ADP Ribose

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