ChemComp-VE8: Non-hydrolasable alarmone analogue

Basic information

• Entry: Database: PDB chemical components / ID: VE8
• Name: Name: Non-hydrolasable alarmone analogue; Synonyms: ~{N}-[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]-phosphonooxy-phosphonamidic acid

Chemical information

Composition

Formula: C₁₀H₁₉N₆O₁₉P₅ / Number of atoms: 59 / Formula weight: 682.155 / Formal charge: 0

Others

7ohg

Type: non-polymer / PDB classification: HETAIN / Three letter code: VE8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OHG

History

Create component	May 11, 2021
Initial release	Jun 1, 2022

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Details

SMILES

• CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](N[P](O)(=O)O[P](O)(O)=O)[CH]3O
• OpenEye OEToolkits 2.0.7: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

SMILES CANONICAL

• CACTVS 3.385: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](N[P](O)(=O)O[P](O)(O)=O)[C@H]3O
• OpenEye OEToolkits 2.0.7: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)NP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N

InChI

• InChI 1.03: InChI=1S/C10H19N6O19P5/c11-10-13-7-5(8(18)14-10)12-2-16(7)9-6(17)4(15-36(19,20)33-37(21,22)23)3(32-9)1-31-39(27,28)35-40(29,30)34-38(24,25)26/h2-4,6,9,17H,1H2,(H,27,28)(H,29,30)(H2,15,19,20)(H2,21,22,23)(H2,24,25,26)(H3,11,13,14,18)/t3-,4-,6-,9-/m1/s1

InChIKey

• InChI 1.03: IZNYESBVRGWINY-DXTOWSMRSA-N

PDB entries

Showing all 1 items

PDB-7ohg:
Structure of Thermus thermophilus Rel bound to the non-hydrolasable alarmone analogue