Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SQS : Summary

Code

SQS

One-letter code

X

Molecule name

(2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol

Synonyms

D-Sphingosine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4E)-2-aminooctadec-4-ene-1,3-diol
OpenEye OEToolkits 1.7.6 (E,2S,3R)-2-azanyloctadec-4-ene-1,3-diol

Formula

C18 H37 N O2

Formal charge

0

Molecular weight

299.492 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCC(N)C(O)/C=C/CCCCCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCC=C[CH](O)[CH](N)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCC=CC(C(CO)N)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O

IUPAC InChI

InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1

IUPAC InChI key

WWUZIQQURGPMPG-KRWOKUGFSA-N
SQS

wwPDB Information

Atom count

58 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-26

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned