Chemical Components in the PDB

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B29 : Summary

Code

B29

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
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

Formula

C20 H18 O8 P2

Formal charge

0

Molecular weight

448.3 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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)

IUPAC InChI key

BYVXAUZOTGITQZ-UHFFFAOYSA-N
B29

wwPDB Information

Atom count

48 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-30

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned