Chemical Components in the PDB

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K9H : Summary

Code

K9H

One-letter code

X

Molecule name

{2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 {2-[5-(decyloxy)pyridin-3-yl]ethane-1,1-diyl}bis(phosphonic acid)
OpenEye OEToolkits 1.7.2 [2-(5-decoxypyridin-3-yl)-1-phosphono-ethyl]phosphonic acid

Formula

C17 H31 N O7 P2

Formal charge

0

Molecular weight

423.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(P(=O)(O)O)Cc1cncc(OCCCCCCCCCC)c1
SMILES CACTVS 3.370 CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCOc1cncc(CC([P](O)(O)=O)[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCOc1cc(cnc1)CC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C17H31NO7P2/c1-2-3-4-5-6-7-8-9-10-25-16-11-15(13-18-14-16)12-17(26(19,20)21)27(22,23)24/h11,13-14,17H,2-10,12H2,1H3,(H2,19,20,21)(H2,22,23,24)

IUPAC InChI key

CXNUSEYMNGPVLV-UHFFFAOYSA-N
K9H

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-26

Last modified at

2012-05-18

Status

Released

Obsoleted

Not Assigned