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- ChemComp-LQX: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQX
NameName: 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide

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Chemical information

Composition
Formula: C23H26N6O4S2 / Number of atoms: 61 / Formula weight: 514.62 / Formal charge: 0
Others

8adj

Type: non-polymer / PDB classification: HETAIN / Three letter code: LQX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8ADJ
History
Create componentJul 11, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / BindingDB / Brenda / PubChem / SureChEMBL / 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 3.385Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C

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SMILES CANONICAL

CACTVS 3.385Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)C)CN2c3ccc(cc3C(=O)N(C2=O)Cc4cnc(s4)C)S(=O)(=O)NC5(CC5)C

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InChI

InChI 1.06InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3

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InChIKey

InChI 1.06IFWUBRBMMNTBRZ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-8adj:
Poly(ADP-ribose) glycohydrolase (PARG) from Drosophila melanogaster in complex with PARG inhibitor PDD00017272

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