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- ChemComp-98R: [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate -

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Basic information

EntryDatabase: PDB chemical components / ID: 98R
NameName: [(2S)-2-[(E)-octadec-10-enoyl]oxy-3-oxidanyl-propyl] octadec-10-enoate

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Chemical information

Composition
Formula: C39H72O5 / Number of atoms: 116 / Formula weight: 620.986 / Formal charge: 0
Others

7dxb

Type: non-polymer / PDB classification: HETAIN / Three letter code: 98R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DXB
History
Create componentJan 11, 2022
Initial releaseFeb 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

CACTVS 3.385CCCCCCCC=CCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCC=CCCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC=CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC=CCCCCCCC

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SMILES CANONICAL

CACTVS 3.385CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C/CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCC=CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C/CCCCCCC

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InChI

InChI 1.03InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,40H,3-14,19-36H2,1-2H3/b17-15?,18-16+/t37-/m0/s1

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InChIKey

InChI 1.03UGRFXJLWUONJDY-NVXOQYPQSA-N

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PDB entries

Showing all 5 items

PDB-7dxb:
Structure of TRPC3 at 2.7 angstrom in high calcium state

PDB-7dxc:
Structure of TRPC3 at 3.06 angstrom in low calcium state

PDB-7dxe:
Structure of TRPC3 gain of function mutation R803C at 3.2 angstrom in 1340nM free calcium state

PDB-7dxf:
Structure of BTDM-bound human TRPC6 nanodisc at 2.9 angstrom in high calcium state

PDB-7dxg:
Structure of SAR7334-bound TRPC6 at 2.9 angstrom

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