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- ChemComp-AQV: 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]eth... -

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Basic information

EntryDatabase: PDB chemical components / ID: AQV
NameName: 2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione

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Chemical information

Composition
Formula: C22H22N2O3 / Number of atoms: 49 / Formula weight: 362.422 / Formal charge: 0
Others

5wj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WJ9
History
Create componentJul 24, 2017
Initial releaseOct 18, 2017
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 12.01c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O
CACTVS 3.385C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
OpenEye OEToolkits 2.0.6CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14
OpenEye OEToolkits 2.0.6C[C@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C

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InChI

InChI 1.03InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1

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InChIKey

InChI 1.03KDDHBJICVBONAX-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 2.0.62-[2-oxidanylidene-2-[(4~{S})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione

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PDB entries

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Human TRPML1 channel structure in agonist-bound open conformation

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cryo-EM structure of human TRPML1 with ML-SA1 and PI35P2

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Cryo-EM structure of mouse agonist ML-SA1-bound TRPML1 channel at 2.32 Angstrom resolution

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Structure of PKD2-F604P (Polycystin-2, TRPP2) with ML-SA1

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