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- ChemComp-TGB: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: TGB
NameName: [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-[2-(methylamino)phenyl]carbonyloxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphinic acid

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Chemical information

Composition
Formula: C18H23N6O13P3S / Number of atoms: 64 / Formula weight: 656.394 / Formal charge: 0
Others

7bdj

Type: non-polymer / PDB classification: HETAIN / Three letter code: TGB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BDJ
History
Create componentDec 22, 2020
Initial releaseJun 9, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S

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SMILES CANONICAL

CACTVS 3.385CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(S)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 2.0.7CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)S

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InChI

InChI 1.03InChI=1S/C18H23N6O13P3S/c1-20-10-5-3-2-4-9(10)18(26)35-14-11(6-33-38(27,28)36-39(29,30)37-40(31,32)41)34-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,27,28)(H,29,30)(H2,19,21,22)(H2,31,32,41)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03MAHRZZRRCDZDJN-LSCFUAHRSA-N

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PDB entries

Showing all 1 items

PDB-7bdj:
Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and mant-ATPgammaS

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