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- ChemComp-18C: N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE -

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Basic information

EntryDatabase: PDB chemical components / ID: 18C
NameName: N-((E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl)stearamide
Synonyms: C18-CERAMIDE; N-STEAROYL-D-ERYTHRO-SPHINGOSINE; (2S,3R,4E)-2-STEAROYLAMINOOCTADEC-4-ENE-1,3-DIOL; (2S,3R,4E)-2-STEAROYLAMINO-1,3-OCTADEC-4-ENEDIOL

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Chemical information

Composition
Formula: C36H71NO3 / Number of atoms: 111 / Formula weight: 565.954 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18C / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJul 16, 2007
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)C=CCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)\C=C\CCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](\C=C\CCCCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1

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InChIKey

InChI 1.03VODZWWMEJITOND-NXCSZAMKSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 5 items

PDB-2e3q:
Crystal structure of CERT START domain in complex with C18-ceramide (P212121)

PDB-2e3r:
Crystal structure of CERT START domain in complex with C18-ceramide (P1)

PDB-5j14:
Crystal structure of endoglycoceramidase I from Rhodococ-cus equi in complex with GM3

PDB-5j7z:
Crystal structure of endoglycoceramidase I from Rhodococ-cus equi in complex with GM1

PDB-9jhj:
Cryo-EM structure of the C18:0 ceramide-bound FPR2-Gi complex

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