ChemComp-VEB: [oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxyc...

Basic information

• Entry: Database: PDB chemical components / ID: VEB
• Name: Name: [oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentaphosphonooxycyclohexyl]oxy-phosphoryl]methylphosphonic acid; Synonyms: PCP-InsP7

Chemical information

Composition

Formula: C₇H₂₁O₂₆P₇ / Number of atoms: 61 / Formula weight: 738.042 / Formal charge: 0

Others

7aup

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

History

Create component	May 11, 2021
Initial release	May 19, 2021

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

Details

SMILES

• CACTVS 3.385: O[P](O)(=O)C[P](O)(=O)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: C(P(=O)(O)O)P(=O)(O)OC1C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

SMILES CANONICAL

• CACTVS 3.385: O[P](O)(=O)C[P](O)(=O)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(P(=O)(O)O)P(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

• InChI 1.03: InChI=1S/C7H21O26P7/c8-34(9,10)1-35(11,12)28-2-3(29-36(13,14)15)5(31-38(19,20)21)7(33-40(25,26)27)6(32-39(22,23)24)4(2)30-37(16,17)18/h2-7H,1H2,(H,11,12)(H2,8,9,10)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)/t2-,3-,4-,5+,6-,7-/m0/s1

InChIKey

• InChI 1.03: IZNCMXVIYGYGJI-GESKJZQWSA-N

PDB entries

Showing all 1 items

PDB-7aup:
Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PCP-InsP7