ChemComp-CZF: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin...

Basic information

• Entry: Database: PDB chemical components / ID: CZF
• Name: Name: [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate; Synonyms: xanthosine triphosphate

Chemical information

Composition

Formula: C₁₀H₁₅N₄O₁₅P₃ / Number of atoms: 47 / Formula weight: 524.165 / Formal charge: 0

Others

6k4a
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6K4A

History

Create component	May 24, 2019
Initial release	Jun 24, 2020
Modify synonyms	Mar 28, 2022

• External links: UniChem / ChemSpider / Brenda / ChEBI / ChEMBL / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.385: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23
• OpenEye OEToolkits 2.0.7: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O

SMILES CANONICAL

• CACTVS 3.385: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23
• OpenEye OEToolkits 2.0.7: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC2=O

InChI

• InChI 1.03: InChI=1S/C10H15N4O15P3/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1

InChIKey

• InChI 1.03: CAEFEWVYEZABLA-UUOKFMHZSA-N

PDB entries

Showing all 7 items

6tx0

6txa

6txf

6yom

7em2

7em5

7em7