Chemical Components in the PDB

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SBJ : Summary

Code

SBJ

One-letter code

X

Molecule name

[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate

Formula

C31 H62 N O8 P

Formal charge

0

Molecular weight

607.8 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COP(=O)(O)OCCN

IUPAC InChI

InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1

IUPAC InChI key

UXEZQBUDEBPDGU-LJAQVGFWSA-N
SBJ

wwPDB Information

Atom count

103 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-06

Last modified at

2020-03-13

Status

Released

Obsoleted

Not Assigned