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- ChemComp-1PZ: (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1PZ
NameName: (2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate

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Chemical information

Composition
Formula: C30H60NO6P / Number of atoms: 98 / Formula weight: 561.774 / Formal charge: 0
Others

4k85

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1PZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K85
History
Create componentApr 23, 2013
Initial releaseJul 17, 2013
External linksUniChem / ChemSpider / Brenda / ChEBI / HMDB / LipidMaps / Metabolights / 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=C(NC(COP(=O)(O)O)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C30H60NO6P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-29(32)28(27-37-38(34,35)36)31-30(33)26-24-22-20-17-12-10-8-6-4-2/h23,25,28-29,32H,3-22,24,26-27H2,1-2H3,(H,31,33)(H2,34,35,36)/b25-23+/t28-,29+/m0/s1

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InChIKey

InChI 1.03KXEMZGPJXBKYJP-VARSQMIESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4E)-2-(dodecanoylamino)-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(E,2S,3R)-2-(dodecanoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

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PDB entries

Showing all 3 items

PDB-4k85:
Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 12:0 Ceramide-1-Phosphate (12:0-C1P)

PDB-4ntg:
Crystal structure of D60A mutant of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with C12 ceramide-1-phosphate (d18:1/12:0) at 2.55 Angstrom resolution

PDB-4nti:
Crystal structure of D60N mutant of Arabidopsis ACD11 (accelerated-cell-death 11) complexed with C12 ceramide-1-phosphate (d18:1/12:0) at 2.9 Angstrom resolution

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