Chemical Components in the PDB

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39L : Summary

Code

39L

One-letter code

X

Molecule name

[1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [1-fluoro-2-(imidazo[1,2-a]pyridin-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 (1-fluoranyl-2-imidazo[1,2-a]pyridin-3-yl-1-phosphono-ethyl)phosphonic acid

Formula

C9 H11 F N2 O6 P2

Formal charge

0

Molecular weight

324.139 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(F)(P(=O)(O)O)Cc1cnc2ccccn12
SMILES CACTVS 3.385 O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1ccn2c(c1)ncc2CC(F)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(F)(Cc1cnc2ccccn12)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccn2c(c1)ncc2CC(F)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H11FN2O6P2/c10-9(19(13,14)15,20(16,17)18)5-7-6-11-8-3-1-2-4-12(7)8/h1-4,6H,5H2,(H2,13,14,15)(H2,16,17,18)

IUPAC InChI key

MGBVLKIPHVCMLV-UHFFFAOYSA-N
39L

wwPDB Information

Atom count

31 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-10

Last modified at

2015-06-19

Status

Released

Obsoleted

Not Assigned