ChemComp-6WI: 3-(guanosine-5'-diphospho)-D-glycerate

Basic information

• Entry: Database: PDB chemical components / ID: 6WI
• Name: Name: 3-(guanosine-5'-diphospho)-D-glycerate; Synonyms: 3GPPG; (2~{R})-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-2-oxidanyl-propanoic acid

Chemical information

Composition

Formula: C₁₃H₁₉N₅O₁₄P₂ / Number of atoms: 53 / Formula weight: 531.263 / Formal charge: 0

Others

7p97

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6WI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7P97

History

Create component	Aug 4, 2021
Modify atom id	Aug 26, 2021
Initial release	Feb 2, 2022

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

Details

SMILES

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

InChI

• InChI 1.03: InChI=1S/C13H19N5O14P2/c14-13-16-9-6(10(22)17-13)15-3-18(9)11-8(21)7(20)5(31-11)2-30-34(27,28)32-33(25,26)29-1-4(19)12(23)24/h3-5,7-8,11,19-21H,1-2H2,(H,23,24)(H,25,26)(H,27,28)(H3,14,16,17,22)/t4-,5-,7-,8-,11-/m1/s1

InChIKey

• InChI 1.03: UBONPDGCIQEDRL-QWEIRQIHSA-N

PDB entries

Showing all 1 items

PDB-7p97:
Structure of 3-phospho-D-glycerate guanylyltransferase with product 3-GPPG bound