Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

SBM : Summary

Code

SBM

One-letter code

X

Molecule name

2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C30 H61 N O8 P

Formal charge

1

Molecular weight

594.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC

IUPAC InChI

InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1

IUPAC InChI key

YCHNJZJVKCSKTN-NDEPHWFRSA-O
SBM

wwPDB Information

Atom count

101 (40 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