ChemComp-XID: (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetr...

Basic information

• Entry: Database: PDB chemical components / ID: XID
• Name: Name: (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]

Chemical information

Composition

Formula: C₆H₁₆O₁₈P₄ / Number of atoms: 44 / Formula weight: 500.075 / Formal charge: 0

Others

8t92

Type: non-polymer / PDB classification: HETAIN / Three letter code: XID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8T92

History

Create component	Nov 2, 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(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
• CACTVS 3.385: O[CH]1[CH](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)O)O

SMILES CANONICAL

• CACTVS 3.385: O[C@@H]1[C@@H](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@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

InChI

• InChI 1.06: InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m1/s1

InChIKey

• InChI 1.06: MRVYFOANPDTYBY-DSMIOISRSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1S,2R,3R,4S,5R,6R)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
• OpenEye OEToolkits 2.0.7: [(1~{S},2~{R},3~{R},4~{S},5~{R},6~{R})-2,3-bis(oxidanyl)-4,5,6-triphosphonooxy-cyclohexyl] dihydrogen phosphate

PDB entries

Showing all 1 items

PDB-8t92:
Crystal structure of Terrestrivirus Inositol pyrophosphatase kinase in complex with ADP and scyllo-D-(1,2,3,4)-IP4