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- ChemComp-1Q0: (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1Q0
NameName: (2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate

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Chemical information

Composition
Formula: C36H70NO6P / Number of atoms: 114 / Formula weight: 643.918 / Formal charge: 0
Others

4k8n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1Q0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4K8N
History
Create componentApr 23, 2013
Initial releaseJul 17, 2013
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 12.01O=C(NC(COP(=O)(O)O)C(O)\C=C/CCCCCCCCCCCCC)CCCCCCC/C=C/CCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCC=C[CH](O)[CH](CO[P](O)(O)=O)NC(=O)CCCCCCCC=CCCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC(C(COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCC\C=C/[C@@H](O)[C@H](CO[P](O)(O)=O)NC(=O)CCCCCCC/C=C/CCCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCC=CC([C@H](COP(=O)(O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38H,3-16,19-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b18-17?,31-29-/t34-,35+/m0/s1

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InChIKey

InChI 1.03HOOJDMQIUTXSPU-GINUSHNTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4Z)-3-hydroxy-2-[(9E)-octadec-9-enoylamino]octadec-4-en-1-yl dihydrogen phosphate
OpenEye OEToolkits 1.7.6[(2S)-2-(octadec-9-enoylamino)-3-oxidanyl-octadec-4-enyl] dihydrogen phosphate

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PDB entries

Showing all 2 items

PDB-4k8n:
Crystal structure of human ceramide-1-phosphate transfer protein (CPTP) in complex with 18:1 Ceramide-1-Phosphate (18:1-C1P)

PDB-7kv8:
Chimeric flavivirus between Binjari virus and Dengue virus serotype-2

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