Chemical Components in the PDB

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2ED : Summary

Code

2ED

One-letter code

X

Molecule name

N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide

Synonyms

C2-ceramide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(1R,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]acetamide
OpenEye OEToolkits 1.5.0 N-[(E,2R,3R)-1,3-dihydroxyoctadec-4-en-2-yl]ethanamide

Formula

C20 H39 N O3

Formal charge

0

Molecular weight

341.529 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)C
SMILES CACTVS 3.341 CCCCCCCCCCCCCC=C[CH](O)[CH](CO)NC(C)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCCC=CC(C(CO)NC(=O)C)O
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](CO)NC(C)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCCC\C=C\[C@H]([C@@H](CO)NC(=O)C)O

IUPAC InChI

InChI=1S/C20H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h15-16,19-20,22,24H,3-14,17H2,1-2H3,(H,21,23)/b16-15+/t19-,20-/m1/s1

IUPAC InChI key

BLTCBVOJNNKFKC-KTEGJIGUSA-N
2ED

wwPDB Information

Atom count

63 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-01-26

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned