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- ChemComp-T3X: 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: T3X
NameName: 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

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Chemical information

Composition
Formula: C29H27F3N6O / Number of atoms: 66 / Formula weight: 532.559 / Formal charge: 0
Others

8tzb

Type: non-polymer / PDB classification: HETAIN / Three letter code: T3X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8TZB
History
Create componentAug 28, 2023
Initial releaseDec 6, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 12.01FC(F)(F)c1cc(ccc1CN1CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2)c(C)cc1
CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]ncc5c4)cc2C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4ccc(c(c4)C(F)(F)F)CN5CCN(CC5)C

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InChI

InChI 1.06InChI=1S/C29H27F3N6O/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36)

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InChIKey

InChI 1.06TZKBVRDEOITLRB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
OpenEye OEToolkits 2.0.74-methyl-~{N}-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide

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PDB entries

Showing all 5 items

PDB-8tyq:
Structure of the C-terminal half of LRRK2 bound to GZD-824 (G2019S mutant)

PDB-8tzb:
Structure of the C-terminal half of LRRK2 bound to GZD-824 (I2020T mutant)

PDB-8tze:
Structure of C-terminal half of LRRK2 bound to GZD-824

PDB-8tzf:
Structure of full length LRRK2 bound to GZD-824 (I2020T mutant)

PDB-8u7l:
Cryo-EM structure of LRRK2 bound to type II inhibitor GZD824

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