ChemComp-V8H: [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl...

Basic information

• Entry: Database: PDB chemical components / ID: V8H
• Name: Name: [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonyl-4~{H}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Chemical information

Composition

Formula: C₁₆H₂₆N₂O₁₅P₂ / Number of atoms: 61 / Formula weight: 548.33 / Formal charge: 0

Others

7ocq

Type: non-polymer / PDB classification: HETAIN / Three letter code: V8H / Model coordinates PDB-ID: 7OCQ

History

Create component	Apr 28, 2021
Other modification	Apr 29, 2021
Initial release	Apr 20, 2022

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

Details

SMILES

• CACTVS 3.385: NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O
• OpenEye OEToolkits 2.0.7: C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)O)O)O)O)O

SMILES CANONICAL

• CACTVS 3.385: NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O
• OpenEye OEToolkits 2.0.7: C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)O)O)O)O)O

InChI

• InChI 1.03: InChI=1S/C16H26N2O15P2/c17-14(23)7-2-1-3-18(4-7)15-12(21)10(19)8(31-15)5-29-34(25,26)33-35(27,28)30-6-9-11(20)13(22)16(24)32-9/h1,3-4,8-13,15-16,19-22,24H,2,5-6H2,(H2,17,23)(H,25,26)(H,27,28)/t8-,9-,10-,11-,12-,13-,15-,16-/m1/s1

InChIKey

• InChI 1.03: CORMEBAPIXUNEL-UDOSWUQBSA-N

PDB entries

Showing all 1 items

PDB-7ocq:
NADH bound to the dehydrogenase domain of the bifunctional mannitol-1-phosphate dehydrogenase/phosphatase MtlD from Acinetobacter baumannii