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- ChemComp-UJN: [oxidanyl-[(2S,3R,5S,6S)-4-phenylmethoxy-2,3,5,6-tetraphosphonoox... -

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Basic information

EntryDatabase: PDB chemical components / ID: UJN
NameName: [oxidanyl-[(2S,3R,5S,6S)-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid
Synonyms: [oxidanyl-[(2~{S},3~{R},5~{S},6~{S})-4-phenylmethoxy-2,3,5,6-tetraphosphonooxy-cyclohexyl]oxy-phosphoryl]methylphosphonic acid

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Chemical information

Composition
Formula: C14H26O23P6 / Number of atoms: 69 / Formula weight: 748.185 / Formal charge: 0
Others

7nnj

Type: non-polymer / PDB classification: HETAIN / Three letter code: UJN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7NNJ
History
Create componentFeb 25, 2021
Initial releaseMar 23, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[P](O)(=O)C[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](OCc2ccccc2)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC2C(C(C(C(C2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385O[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](OCc2ccccc2)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC2[C@@H]([C@H](C([C@@H]([C@@H]2OP(=O)(O)O)OP(=O)(O)O)OP(=O)(CP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C14H26O23P6/c15-38(16,17)7-39(18,19)33-12-13(36-42(26,27)28)10(34-40(20,21)22)9(32-6-8-4-2-1-3-5-8)11(35-41(23,24)25)14(12)37-43(29,30)31/h1-5,9-14H,6-7H2,(H,18,19)(H2,15,16,17)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)/t9-,10-,11+,12-,13-,14-/m1/s1

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InChIKey

InChI 1.03WTIJGFYHWWTXHU-BUCHIQEDSA-N

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PDB entries

Showing all 1 items

PDB-7nnj:
Crystal Structure of NUDT4 (Diphosphoinositol polyphosphate phosphohydrolase 2) in complex with 4-O-Bn-1-PCP-InsP4 (AMR2105)

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