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- ChemComp-B08: (1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSP... -

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Basic information

EntryDatabase: PDB chemical components / ID: B08
NameName: (1-hydroxy-1-phosphono-2-[1,1';3',1'']terphenyl-3-yl-ethyl)-phosphonic acid
Synonyms: [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

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Chemical information

Composition
Formula: C20H20O7P2 / Number of atoms: 49 / Formula weight: 434.316 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: B08 / 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)Cc1cccc(c1)c3cccc(c2ccccc2)c3
CACTVS 3.341OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

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InChIKey

InChI 1.03YXQQNSYZOQHKHD-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.5.0[1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphono-ethyl]phosphonic acid

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PDB entries

Showing all 1 items

PDB-2e99:
E. coli undecaprenyl pyrophosphate synthase in complex with BPH-608

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