Chemical Components in the PDB

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E8Q : Summary

Code

E8Q

One-letter code

X

Molecule name

2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy)propoxy]phosphinic acid

Formula

C37 H74 N O7 P

Formal charge

0

Molecular weight

675.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)CCN)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(CCN)O)OC(=O)CCCCCCCCCCCCCCC

IUPAC InChI

InChI=1S/C37H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-44-46(41,42)32-31-38)45-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m0/s1

IUPAC InChI key

BZYHDQIJHNPDON-DHUJRADRSA-N
E8Q

wwPDB Information

Atom count

120 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-04

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned