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- ChemComp-B29: [2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOS... -

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Basic information

EntryDatabase: PDB chemical components / ID: B29
NameName: [2-(3-dibenzofuran-4-yl-phenyl)-1-hydroxy-1-phosphono-ethyl]-phosphonic acid
Synonyms: [2-(3-DIBENZO[B,D]FURAN-4-YLPHENYL)-1-HYDROXYETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

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Chemical information

Composition
Formula: C20H18O8P2 / Number of atoms: 48 / Formula weight: 448.3 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B29 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 30, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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

ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
CACTVS 3.341OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

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InChIKey

InChI 1.03BYVXAUZOTGITQZ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 5 items

PDB-2e93:
S. cerevisiae geranylgeranyl pyrophosphate synthase in complex with BPH-629

PDB-2e98:
E. coli undecaprenyl pyrophosphate synthase in complex with BPH-629

PDB-3wqm:
Crystal structure of Rv3378c with inhibitor BPH-629

PDB-4w4s:
Crystal structure of ent-kaurene synthase BJKS from bradyrhizobium japonicum in complex with BPH-629

PDB-5zlf:
CRYSTAL STRUCTURE OF OCTAPRENYL PYROPHOSPHATE SYNTHASE FROM ESCHERICHIA COLI WITH ligand BPH-629

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