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- ChemComp-5MY: MYO-INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: 5MY
NameName: myo-inositol-(1,3,4,5,6)-pentakisphosphate

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Chemical information

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

2xan

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5MY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XAN
History
Create componentMar 31, 2010
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / KEGG_Ligand / Metabolights / NMRShiftDB / Nikkaji / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
CACTVS 3.352O[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 1.6.1C1(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

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SMILES CANONICAL

CACTVS 3.352O[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 1.6.1C1([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)O

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InChI

InChI 1.03InChI=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+

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InChIKey

InChI 1.03CTPQAXVNYGZUAJ-KXXVROSKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2S,3r,4R,5S,6r)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
OpenEye OEToolkits 1.6.1[(1R,3S,4R,6S)-2-hydroxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate

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