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- ChemComp-0V9: (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22l... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0V9
NameName: (19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate

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Chemical information

Composition
Formula: C37H72NO8P / Number of atoms: 119 / Formula weight: 689.943 / Formal charge: 0
Others

4fty
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0V9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4FTY
History
Create componentJul 5, 2012
Initial releaseMar 2, 2022
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(OCC(OC(=O)CCCCCCC\C=C/CCCCCC)COP(=O)(OCCN)O)CCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC

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SMILES CANONICAL

CACTVS 3.370CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCC
OpenEye OEToolkits 1.7.6CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCCCC

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InChI

InChI 1.03InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34,38H2,1-2H3,(H,41,42)/b16-14-/t35-/m1/s1

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InChIKey

InChI 1.03CZOSTDZGCCEZTJ-WMHOIYFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(19R,22S)-25-amino-22-hydroxy-22-oxido-16-oxo-17,21,23-trioxa-22lambda~5~-phosphapentacosan-19-yl (9Z)-hexadec-9-enoate
OpenEye OEToolkits 1.7.6[(2R)-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxy-propyl] hexadecanoate

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PDB entries

Showing all 6 items

PDB-7o0u:
Cryo-EM structure (model_1a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.4 A

PDB-7o0v:
Cryo-EM structure (model_2a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.5 A

PDB-7o0w:
Cryo-EM structure of the RC-dLH complex (model_1b) from Gemmatimonas phototrophica at 2.47 A

PDB-7o0x:
Cryo-EM structure (model_2b) of the RC-dLH complex from Gemmatimonas phototrophica at 2.44 A

PDB-7xs6:
structure of a membrane-integrated glycosyltransferase with inhibitor

PDB-7xs7:
structure of a membrane-integrated glycosyltransferase

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