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- ChemComp-40B: [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid) -

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Basic information

EntryDatabase: PDB chemical components / ID: 40B
NameName: [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)

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Chemical information

Composition
Formula: C19H18O7P2 / Number of atoms: 46 / Formula weight: 420.29 / Formal charge: 0
Others

4h21
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 40B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4H21
History
Create componentSep 17, 2012
Initial releaseApr 2, 2014
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 12.01O=P(O)(O)C(O)(c1cccc(c1)c3cccc(c2ccccc2)c3)P(=O)(O)O
CACTVS 3.370OC(c1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cccc(c2)c3cccc(c3)C(O)(P(=O)(O)O)P(=O)(O)O

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SMILES CANONICAL

CACTVS 3.370OC(c1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cccc(c2)c3cccc(c3)C(O)(P(=O)(O)O)P(=O)(O)O

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InChI

InChI 1.03InChI=1S/C19H18O7P2/c20-19(27(21,22)23,28(24,25)26)18-11-5-10-17(13-18)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-13,20H,(H2,21,22,23)(H2,24,25,26)

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InChIKey

InChI 1.03QLUPVXJJKKYIHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6[oxidanyl-[3-(3-phenylphenyl)phenyl]-phosphono-methyl]phosphonic acid

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PDB entries

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PDB-4onc:
Crystal Structure of Mycobacterium Tuberculosis Decaprenyl Diphosphate Synthase in Complex with BPH-640

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