ChemComp-XZJ: {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylide...

Basic information

• Entry: Database: PDB chemical components / ID: XZJ
• Name: Name: {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate; Synonyms: AJH-836

Chemical information

Composition

Formula: C₂₂H₃₈O₅ / Number of atoms: 65 / Formula weight: 382.534 / Formal charge: 0

Others

7leo

Type: non-polymer / PDB classification: HETAIN / Three letter code: XZJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7LEO

History

Create component	Jan 22, 2021
Modify synonyms	Mar 1, 2021
Initial release	May 4, 2022

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Details

SMILES

• ACDLabs 12.01: CC(C)CC(CC(C)C)C[C@H]=C1C(=O)OC(C1)(CO)COC(C(C)(C)C)=O
• CACTVS 3.385: CC(C)CC(CC=C1C[C](CO)(COC(=O)C(C)(C)C)OC1=O)CC(C)C
• OpenEye OEToolkits 2.0.7: CC(C)CC(CC=C1CC(OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C

SMILES CANONICAL

• CACTVS 3.385: CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(C)C
• OpenEye OEToolkits 2.0.7: CC(C)CC(C/C=C/1\C[C@@](OC1=O)(CO)COC(=O)C(C)(C)C)CC(C)C

InChI

• InChI 1.03: InChI=1S/C22H38O5/c1-15(2)10-17(11-16(3)4)8-9-18-12-22(13-23,27-19(18)24)14-26-20(25)21(5,6)7/h9,15-17,23H,8,10-14H2,1-7H3/b18-9+/t22-/m1/s1

InChIKey

• InChI 1.03: XKEOGEXDEKIDNA-XROMRFNBSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
• OpenEye OEToolkits 2.0.7: [(2~{R},4~{E})-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxidanylidene-oxolan-2-yl]methyl 2,2-dimethylpropanoate

PDB entries

Showing all 2 items

PDB-7leo:
C1B domain of Protein kinase C in complex with diacylglycerol-lactone (AJH-836) and 1,2-diheptanoyl-sn-glycero-3-phosphocholine

PDB-7lf3:
C1B domain of Protein kinase C in complex with diacylglycerol-lactone AJH-836