ChemComp-P4J: [(2~{R},3~{R},4~{R},5~{S})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxid...

Basic information

• Entry: Database: PDB chemical components / ID: P4J
• Name: Name: [(2~{R},3~{R},4~{R},5~{S})-2-(5-azanylimidazol-1-yl)-4-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxy-bis(oxidanyl)vanadio]oxy-5-[[bis(oxidanyl)-[tris(oxidanyl)vanadiooxy]vanadio]oxymethyl]oxolan-3-yl]oxy-tris(oxidanyl)vanadium

Chemical information

Composition

Formula: C₈H₉N₂O₂₂V₆ / Number of atoms: 47 / Formula weight: 790.806 / Formal charge: 0

Others

6py9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P4J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PY9

History

Create component	Jul 30, 2019
Initial release	Apr 29, 2020
Modify formula	May 18, 2020

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Details

SMILES

• ACDLabs 12.01: C1(C(O[V](O)(O)O)C(O[V](O)(O)O[V](O)(O)O[V](O)(O)O)C(CO[V](O)(O)O[V](O)(O)O)O1)n2ccnc2
• CACTVS 3.385: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[CH]1O[CH]([CH](O[V])[CH]1O[V]O[V]O[V])n2ccnc2
• OpenEye OEToolkits 2.0.7: c1cn(cn1)C2C(C(C(O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])[O]

SMILES CANONICAL

• CACTVS 3.385: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[V]O[V]OC[C@@H]1O[C@H]([C@H](O[V])[C@@H]1O[V]O[V]O[V])n2ccnc2
• OpenEye OEToolkits 2.0.7: c1cn(cn1)[C@H]2[C@@H]([C@@H]([C@@H](O2)CO[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])O[V]([O])([O])O[V]([O])([O])[O])O[V]([O])([O])[O]

InChI

• InChI 1.03: InChI=1S/C8H9N2O4.15H2O.3O.6V/c11-3-5-6(12)7(13)8(14-5)10-2-1-9-4-10;;;;;;;;;;;;;;;;;;;;;;;;/h1-2,4-8H,3H2;15*1H2;;;;;;;;;/q-3;;;;;;;;;;;;;;;;;;;+2;4*+3;+4/p-15/t5-,6+,7+,8+;;;;;;;;;;;;;;;;;;;;;;;;/m0......................../s1

InChIKey

• InChI 1.03: OAPMYOKMHVXLOA-RERAPKNWSA-A

SYSTEMATIC NAME

• ACDLabs 12.01: vanadium(4+) hydroxide dihydroxy(dioxido)vanadium (2R,3R,4R,5S)-2-(1H-imidazol-1-yl)-5-(oxidomethyl)tetrahydrofuran-3,4-diolate trihydroxy(oxido)vanadium (4:10:1:1:1) (non-preferred name)
• OpenEye OEToolkits 2.0.7: [bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxy-[(2~{S},3~{R},4~{R},5~{R})-2-[[bis($l^{1}-oxidanyl)-[tris($l^{1}-oxidanyl)vanadiooxy]vanadio]oxymethyl]-5-imidazol-1-yl-4-[tris($l^{1}-oxidanyl)vanadiooxy]oxolan-3-yl]oxy-bis($l^{1}-oxidanyl)vanadium

PDB entries

Showing all 1 items

PDB-6py9:
Crystal structure of red kidney bean purple acid phosphatase in complex with adenosine diphosphate metavanadate