Chemical Components in the PDB

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BFQ : Summary

Code

BFQ

One-letter code

X

Molecule name

IBANDRONATE

Synonyms

[1-HYDROXY-3-(METHYL-PENTYL-AMINO)-1-PHOSPHONO-PROPYL]-PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {1-hydroxy-3-[methyl(pentyl)amino]propane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.5.0 [1-hydroxy-3-(methyl-pentyl-amino)-1-phosphono-propyl]phosphonic acid

Formula

C9 H23 N O7 P2

Formal charge

0

Molecular weight

319.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(O)(CCN(CCCCC)C)P(=O)(O)O
SMILES CACTVS 3.341 CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.341 CCCCCN(C)CCC(O)([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[N@](C)CCC(O)(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)

IUPAC InChI key

MPBVHIBUJCELCL-UHFFFAOYSA-N
BFQ

wwPDB Information

Atom count

42 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned