Chemical Components in the PDB

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1QY : Summary

Code

1QY

One-letter code

X

Molecule name

tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
OpenEye OEToolkits 1.7.6 3-azidopropyl(tetradecoxy)phosphinic acid

Formula

C17 H36 N3 O3 P

Formal charge

0

Molecular weight

361.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCC)O
SMILES CACTVS 3.370 CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCO[P@@](=O)(CCCN=[N+]=[N-])O

IUPAC InChI

InChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22)

IUPAC InChI key

VPIQHARZTFLBCM-UHFFFAOYSA-N
1QY

wwPDB Information

Atom count

60 (24 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