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- ChemComp-LTV: 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate -

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Basic information

EntryDatabase: PDB chemical components / ID: LTV
NameName: 2-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate

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Chemical information

Composition
Formula: C46H90O5 / Number of atoms: 141 / Formula weight: 723.204 / Formal charge: 0
Others

6o8v

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LTV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6O8V
History
Create componentMar 13, 2019
Initial releaseOct 14, 2020
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(O)COC(=O)CCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCC
CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[CH](O)COC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)O

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InChI

InChI 1.03InChI=1S/C46H90O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-46(49)51-43-44(47)42-50-45(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h44,47H,3-43H2,1-2H3/t44-/m0/s1

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InChIKey

InChI 1.03XHUXLZVWHLYNKB-SJARJILFSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-hydroxy-3-(octadecanoyloxy)propyl pentacosanoate
OpenEye OEToolkits 2.0.7[(2~{S})-3-octadecanoyloxy-2-oxidanyl-propyl] pentacosanoate

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PDB entries

Showing all 6 items

PDB-6o8v:
The structure of lipase from Thermomyces Lanuginosa in complex with 1,3 diacylglycerol: Rhombohedral crystal form

PDB-6o9f:
The structure of Thermomyces Lanuginosa lipase in complex with 1,3 diacylglycerol in a monoclinic crystal form

PDB-6osz:
High Resolution Structure of the Monoclinic Form of Thermomyces Lanuginosa Lipase Complexed with Its Catalytic Products

PDB-6xok:
X-ray structure of the rhombohedral form of the lipase from Thermomyces lanuginosa at 1.3 A resolution

PDB-6xrv:
X-ray structure of the monoclinic crystal form at 1.43 A resolution of lipase from Thermomyces (Humicola) lanuginosa at 173 K

PDB-6xs3:
X-ray structure of the monoclinic crystal form at 2.48 A resolution of lipase from Thermomyces (Humicola) lanuginosa at 298 K

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