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- ChemComp-3XU: (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 3XU
NameName: (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-
Synonyms: N_nervonoyl_D_erythro_sphingosylphosphorylcholine

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Chemical information

Composition
Formula: C47H94N2O6P / Number of atoms: 150 / Formula weight: 814.233 / Formal charge: 1
Others

4x6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3XU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X6F
History
Create componentDec 8, 2014
Initial releaseFeb 4, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01O=P(OCC(NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC)C(O)\C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O
CACTVS 3.385CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCC=CC(C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCC\C=C/[C@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCC/C=C\[C@@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1

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InChIKey

InChI 1.03WKZHECFHXLTOLJ-SSBLBVCXSA-O

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide
OpenEye OEToolkits 1.9.2trimethyl-[2-[oxidanyl-[(Z,2S,3S)-3-oxidanyl-2-[[(Z)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl]azanium

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PDB entries

Showing all 1 items

PDB-4x6f:
CD1a binary complex with sphingomyelin

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