Chemical Components in the PDB

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BJR : Summary

Code

BJR

One-letter code

X

Molecule name

(4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium
OpenEye OEToolkits 2.0.6 2-[[(2~{R})-3-hexadecanoyloxy-2-octadecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C42 H85 N O8 P

Formal charge

1

Molecular weight

763.1 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)CO[P](O)(=O)OCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m1/s1

IUPAC InChI key

PZNPLUBHRSSFHT-RRHRGVEJSA-O
BJR

wwPDB Information

Atom count

137 (52 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-07

Last modified at

2022-04-22

Status

Released

Obsoleted

Not Assigned