ChemComp-91P: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-...

Basic information

• Entry: Database: PDB chemical components / ID: 91P
• Name: Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate; Synonyms: dinucleotide triphosphate cap analog m7GpppC

Chemical information

Composition

Formula: C₂₀H₃₀N₈O₁₈P₃ / Number of atoms: 79 / Formula weight: 763.416 / Formal charge: 1

Others

5v87

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 91P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5V87

History

Create component	Mar 27, 2017
Modify synonyms	Apr 4, 2017
Initial release	Apr 19, 2017
Modify synonyms	Mar 1, 2021

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: C(OP(OP(OP(OCC1C(O)C(C(O1)[n+]2cn(C)c3c2N=C(NC3=O)N)O)(O)=O)(O)=O)(O)=O)C4C(C(C(O4)N5C=CC(=NC5=O)N)O)O
• CACTVS 3.385: Cn1c[n+]([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=NC4=O)N)[CH](O)[CH]2O)c5N=C(N)NC(=O)c15
• OpenEye OEToolkits 2.0.6: Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CC(=NC5=O)N)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: Cn1c[n+]([C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=NC4=O)N)[C@@H](O)[C@H]2O)c5N=C(N)NC(=O)c15
• OpenEye OEToolkits 2.0.6: Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CC(=NC5=O)N)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C20H29N8O18P3/c1-26-6-28(15-10(26)16(33)25-19(22)24-15)18-14(32)12(30)8(44-18)5-42-48(37,38)46-49(39,40)45-47(35,36)41-4-7-11(29)13(31)17(43-7)27-3-2-9(21)23-20(27)34/h2-3,6-8,11-14,17-18,29-32H,4-5H2,1H3,(H7-,21,22,23,24,25,33,34,35,36,37,38,39,40)/p+1/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1

InChIKey

• InChI 1.03: MKNQXCMUSBQGFH-KPKSGTNCSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: 2-amino-9-[(2R,3R,4S,5R)-5-({[(S)-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium (non-preferred name)
• OpenEye OEToolkits 2.0.6: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-9-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate

PDB entries

Showing all 3 items

PDB-5v87:
Crystal structure of LARP1-unique domain DM15 bound to m7GpppC

PDB-8dhu:
Crystal structure of LARP-DM15 from Drosophila melanogaster bound to m7GpppC

PDB-8dio:
Crystal structure of LARP1-DM15 from Danio rerio bound to m7GpppC