Chemical Components in the PDB

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1R1 : Summary

Code

1R1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H40 N3 O3 P

Formal charge

0

Molecular weight

389.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCCCC)O
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O

IUPAC InChI

InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)

IUPAC InChI key

HEAPPSCQSYJNSZ-UHFFFAOYSA-N
1R1

wwPDB Information

Atom count

66 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-02

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned