ChemComp-VQV: 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)...

Basic information

• Entry: Database: PDB chemical components / ID: VQV
• Name: Name: 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione

Chemical information

Composition

Formula: C₉H₁₄N₂O₁₂P₂ / Number of atoms: 39 / Formula weight: 404.161 / Formal charge: 0

Others

7k1o

Type: non-polymer / PDB classification: HETAIN / Three letter code: VQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7K1O

History

Create component	Sep 8, 2020
Initial release	Sep 23, 2020

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Details

SMILES

• ACDLabs 12.01: O=C1N(C=CC(=O)N1)C2C(O)C(OP(O)(=O)O)C(COP(O)(O)=O)O2
• CACTVS 3.385: O[CH]1[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O[CH]1N2C=CC(=O)NC2=O
• OpenEye OEToolkits 2.0.7: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)OP(=O)(O)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1[C@H](O[P](O)(O)=O)[C@H](CO[P](O)(O)=O)O[C@H]1N2C=CC(=O)NC2=O
• OpenEye OEToolkits 2.0.7: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@@H](O2)COP(=O)(O)O)OP(=O)(O)O)O

InChI

• InChI 1.03: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(14)10-5)8-6(13)7(23-25(18,19)20)4(22-8)3-21-24(15,16)17/h1-2,4,6-8,13H,3H2,(H,10,12,14)(H2,15,16,17)(H2,18,19,20)/t4-,6-,7+,8+/m0/s1

InChIKey

• InChI 1.03: ZPVPRWPOZBXDKD-ZAKLUEHWSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: 1-(3,5-di-O-phosphono-alpha-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
• OpenEye OEToolkits 2.0.7: [(2~{S},3~{S},4~{S},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-7k1o:
Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-3',5'-Diphosphate