ChemComp-QBQ: 7-deaza-GTP

Basic information

• Entry: Database: PDB chemical components / ID: QBQ
• Name: Name: 7-deaza-gtp; Synonyms: [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Chemical information

Composition

Formula: C₁₁H₁₇N₄O₁₄P₃ / Number of atoms: 49 / Formula weight: 522.192 / Formal charge: 0

Others

6z86

Type: non-polymer / PDB classification: HETAIN / Three letter code: QBQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z86

History

Create component	Jun 2, 2020
Initial release	Dec 9, 2020
Modify synonyms	Mar 13, 2021

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

Details

SMILES

• CACTVS 3.385: NC1=Nc2n(ccc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
• OpenEye OEToolkits 2.0.7: c1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: NC1=Nc2n(ccc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
• OpenEye OEToolkits 2.0.7: c1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

InChI

• InChI 1.03: InChI=1S/C11H17N4O14P3/c12-11-13-8-4(9(18)14-11)1-2-15(8)10-7(17)6(16)5(27-10)3-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-2,5-7,10,16-17H,3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,13,14,18)/t5-,6-,7-,10-/m1/s1

InChIKey

• InChI 1.03: NOXMCJDDSWCSIE-DAGMQNCNSA-N

PDB entries

Showing all 3 items

PDB-6z86:
human GTP cyclohydrolase I in complex with 7-deaza-GTP

PDB-7alb:
human GCH-GFRP stimulatory complex 7-deaza-GTP bound

PDB-7alq:
human GCH-GFRP inhibitory complex 7-deaza-GTP bound