ChemComp-ZNU: (1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentak...

Basic information

• Entry: Database: PDB chemical components / ID: ZNU
• Name: Name: (1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]; Synonyms: myo-(1OH)IP5

Chemical information

Composition

Formula: C₆H₁₇O₂₁P₅ / Number of atoms: 49 / Formula weight: 580.055 / Formal charge: 0

Others

8t8z

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZNU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T8Z

History

Create component	Jun 29, 2023
Initial release	Nov 15, 2023

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

Details

SMILES

• ACDLabs 12.01: OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
• CACTVS 3.385: O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=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](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
• OpenEye OEToolkits 2.0.7: [C@H]1([C@H](C([C@H]([C@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

• InChI 1.06: InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5-,6-/m0/s1

InChIKey

• InChI 1.06: CTPQAXVNYGZUAJ-CNWJWELYSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2R,3S,4S,5S,6S)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
• OpenEye OEToolkits 2.0.7: [(1~{R},2~{S},4~{S},5~{S})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-8t8z:
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and myo-(1OH)IP5