Chemical Components in the PDB

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B76 : Summary

Code

B76

One-letter code

X

Molecule name

[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)

Systematic names

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

Formula

C20 H20 O8 P2

Formal charge

0

Molecular weight

450.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O
SMILES CACTVS 3.341 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

IUPAC InChI key

NWIARQRYIRVYCM-UHFFFAOYSA-N
B76

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-01-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned