B29

[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

Created:	2007-01-30
Last modified:	2021-03-13

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5 entries where B29 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	22

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Chemical Component Summary
Name	[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)
Systematic Name (OpenEye OEToolkits)	[2-(3-dibenzofuran-4-ylphenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid
Formula	C₂₀ H₁₈ O₈ P₂
Molecular Weight	448.3
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
SMILES	CACTVS	3.341	OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES	CACTVS	3.341	OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
InChI	InChI	1.03	InChI=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)
InChIKey	InChI	1.03	BYVXAUZOTGITQZ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07410
Name	[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID
Groups	experimental
Synonyms	[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Geranylgeranyl pyrophosphate synthase	MEKTQETVQRILLEPYKYLLQLPGKQVRTKLSQAFNHWLKVPEDKLQIII...	unknown
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)	MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSV...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682