Chemical Components in the PDB

pdbe.org/chem
spacer

0M8 : Summary

Code

0M8

One-letter code

X

Molecule name

[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [2-(heptylamino)-1-phosphono-ethyl]phosphonic acid

Formula

C9 H23 N O6 P2

Formal charge

0

Molecular weight

303.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(CNCCCCCCC)P(=O)(O)O
SMILES CACTVS 3.370 CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

IUPAC InChI key

WRMHTOUCTOHPIY-UHFFFAOYSA-N
0M8

wwPDB Information

Atom count

41 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned