Chemical Components in the PDB

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0MW : Summary

Code

0MW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C8 H21 N O6 P2

Formal charge

0

Molecular weight

289.203 Da

SMILES

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

IUPAC InChI

InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)

IUPAC InChI key

QDLXIUDMSHZYCG-UHFFFAOYSA-N
0MW

wwPDB Information

Atom count

38 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-08

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned