Chemical Components in the PDB

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XJD : Summary

Code

XJD

One-letter code

X

Molecule name

(10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl tridecanoate
OpenEye OEToolkits 2.0.7 [(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-heptanoyloxy-propan-2-yl] tridecanoate

Formula

C25 H50 N O8 P

Formal charge

0

Molecular weight

523.64 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(OP(OCC(COC(=O)CCCCCC)OC(CCCCCCCCCCCC)=O)(=O)O)CN
SMILES CACTVS 3.385 CCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP(=O)(O)OCCN
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)CO[P](O)(=O)OCCN
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN

IUPAC InChI

InChI=1S/C25H50NO8P/c1-3-5-7-9-10-11-12-13-14-16-18-25(28)34-23(22-33-35(29,30)32-20-19-26)21-31-24(27)17-15-8-6-4-2/h23H,3-22,26H2,1-2H3,(H,29,30)/t23-/m1/s1

IUPAC InChI key

DZBORIDLQAEVCV-HSZRJFAPSA-N
XJD

wwPDB Information

Atom count

85 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-17

Last modified at

2021-09-17

Status

Released

Obsoleted

Not Assigned