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- ChemComp-FGX: [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: FGX
NameName: [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4. ...Name: [(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium

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Chemical information

Composition
Formula: C28H31BN5O9PS / Number of atoms: 76 / Formula weight: 655.424 / Formal charge: 0
Others

7bzj

Type: non-polymer / PDB classification: HETAIN / Three letter code: FGX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BZJ
History
Create componentMay 12, 2020
Initial releaseDec 9, 2020
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 3.385CC(=O)CSc1ccc(cc1)[CH](O)c2ccc3CC[B-]4(O[CH]5[CH](CO[P+](O)(O)O)O[CH]([CH]5O4)n6cnc7c(N)ncnc67)c3c2
OpenEye OEToolkits 2.0.7[B-]12(CCc3c1cc(cc3)C(c4ccc(cc4)SCC(=O)C)O)OC5C(OC(C5O2)n6cnc7c6ncnc7N)CO[P+](O)(O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)CSc1ccc(cc1)[C@@H](O)c2ccc3CC[B-]4(O[C@H]5[C@H](CO[P+](O)(O)O)O[C@H]([C@@H]5O4)n6cnc7c(N)ncnc67)c3c2
OpenEye OEToolkits 2.0.7[B-]12(CCc3c1cc(cc3)[C@@H](c4ccc(cc4)SCC(=O)C)O)O[C@H]5[C@@H](O[C@H]([C@@H]5O2)n6cnc7c6ncnc7N)CO[P+](O)(O)O

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InChI

InChI 1.03InChI=1S/C28H31BN5O9PS/c1-15(35)12-45-19-6-4-17(5-7-19)23(36)18-3-2-16-8-9-29(20(16)10-18)42-24-21(11-40-44(37,38)39)41-28(25(24)43-29)34-14-33-22-26(30)31-13-32-27(22)34/h2-7,10,13-14,21,23-25,28,36-39H,8-9,11-12H2,1H3,(H2,30,31,32)/t21-,23+,24-,25+,28+,29+/m0/s1

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InChIKey

InChI 1.03YYNKFKBRIAWSCO-QTPLPVLTSA-N

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PDB entries

Showing all 1 items

PDB-7bzj:
The Discovery of Benzhydrol-Oxaborole Hybrid Derivatives as Leucyl-tRNA Synthetase Inhibitors

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