Chemical Components in the PDB

pdbe.org/chem
spacer

1QX : Summary

Code

1QX

One-letter code

X

Molecule name

dodecyl hydrogen (S)-(3-azidopropyl)phosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
OpenEye OEToolkits 1.7.6 3-azidopropyl(dodecoxy)phosphinic acid

Formula

C15 H32 N3 O3 P

Formal charge

0

Molecular weight

333.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCC)O
SMILES CACTVS 3.370 CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O

IUPAC InChI

InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)

IUPAC InChI key

AGXZEEFRFDZECI-UHFFFAOYSA-N
1QX

wwPDB Information

Atom count

54 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-01

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned