Chemical Components in the PDB

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INB : Summary

Code

INB

One-letter code

X

Molecule name

1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-GLYCEROL-3-PHOSPHOETHYLMETHYL SULFIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-2-(acetylamino)-3-(octadecyloxy)propyl 2-(methylsulfanyl)ethyl hydrogen (R)-phosphate
OpenEye OEToolkits 1.5.0 [(2R)-2-acetamido-3-octadecoxy-propyl] 2-methylsulfanylethyl hydrogen phosphate

Formula

C26 H54 N O6 P S

Formal charge

0

Molecular weight

539.749 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(OCC(NC(=O)C)COCCCCCCCCCCCCCCCCCC)(OCCSC)O
SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)OCCSC)NC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCSC)NC(=O)C
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](O)(=O)OCCSC)NC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(O)OCCSC)NC(=O)C

IUPAC InChI

InChI=1S/C26H54NO6PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-23-26(27-25(2)28)24-33-34(29,30)32-21-22-35-3/h26H,4-24H2,1-3H3,(H,27,28)(H,29,30)/t26-/m1/s1

IUPAC InChI key

ZULTVWFLRZJENJ-AREMUKBSSA-N
INB

wwPDB Information

Atom count

89 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned