Chemical Components in the PDB

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6CM : Summary

Code

6CM

One-letter code

X

Molecule name

N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)HEXANAMIDE

Synonyms

C6-CERAMIDE
N-HEXANOYL-D-ERYTHRO-SPHINGOSINE
(2S,3R,4E)-2-HEXANOYLAMINOOCTADEC-4-ENE-1,3-DIOL
(2S,3R,4E)-2-HEXANOYLAMINO-1,3-OCTADEC-4-ENEDIOL

Systematic names

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

Formula

C24 H47 N O3

Formal charge

0

Molecular weight

397.635 Da

SMILES

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

IUPAC InChI

InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1

IUPAC InChI key

NPRJSFWNFTXXQC-QFWQFVLDSA-N
6CM

wwPDB Information

Atom count

75 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-28

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned