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- ChemComp-XKP: (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: XKP
NameName: (11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate

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Chemical information

Composition
Formula: C23H46NO8P / Number of atoms: 79 / Formula weight: 495.587 / Formal charge: 0
Others

7l2u

Type: non-polymer / PDB classification: HETAIN / Three letter code: XKP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L2U
History
Create componentDec 18, 2020
Initial releaseSep 22, 2021
External linksUniChem / ChemSpider / PubChem / SwissLipids / 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 12.01C(CCCCCCCCC)(=O)OC(COC(=O)CCCCCCC)COP(O)(=O)OCCN
CACTVS 3.385CCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
OpenEye OEToolkits 2.0.7CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)OCCN

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InChI

InChI 1.03InChI=1S/C23H46NO8P/c1-3-5-7-9-10-12-14-16-23(26)32-21(20-31-33(27,28)30-18-17-24)19-29-22(25)15-13-11-8-6-4-2/h21H,3-20,24H2,1-2H3,(H,27,28)/t21-/m1/s1

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InChIKey

InChI 1.03VYUSSAVVRCGYLY-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(11R,14S)-17-amino-14-hydroxy-8,14-dioxo-9,13,15-trioxa-14lambda~5~-phosphaheptadecan-11-yl decanoate
OpenEye OEToolkits 2.0.7[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] decanoate

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PDB entries

Showing all 3 items

PDB-7l2u:
cryo-EM structure of DkTx-bound minimal TRPV1 in open state

PDB-7xe4:
structure of a membrane-bound glycosyltransferase

PDB-7yuy:
Structure of a mutated membrane-bound glycosyltransferase

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