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- ChemComp-A1N: (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}... -

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Basic information

EntryDatabase: PDB chemical components / ID: A1N
NameName: (2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

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Chemical information

Composition
Formula: C21H25N5O2 / Number of atoms: 53 / Formula weight: 379.456 / Formal charge: 0
Others

5opb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A1N / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5OPB
History
Create componentAug 9, 2017
Initial releaseOct 25, 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

CACTVS 3.385C[CH]1CN(C[CH](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
OpenEye OEToolkits 2.0.6CC1CN(CC(O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CN(C[C@@H](C)O1)c2cc(ncn2)c3n[nH]c4ccc(OC5(C)CC5)cc34
OpenEye OEToolkits 2.0.6C[C@@H]1CN(C[C@@H](O1)C)c2cc(ncn2)c3c4cc(ccc4[nH]n3)OC5(CC5)C

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InChI

InChI 1.03InChI=1S/C21H25N5O2/c1-13-10-26(11-14(2)27-13)19-9-18(22-12-23-19)20-16-8-15(28-21(3)6-7-21)4-5-17(16)24-25-20/h4-5,8-9,12-14H,6-7,10-11H2,1-3H3,(H,24,25)/t13-,14+

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InChIKey

InChI 1.03ATUUNJCZCOMUKD-OKILXGFUSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{R},6~{S})-2,6-dimethyl-4-[6-[5-(1-methylcyclopropyl)oxy-1~{H}-indazol-3-yl]pyrimidin-4-yl]morpholine

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PDB entries

Showing all 6 items

PDB-5opb:
Structure of CHK1 10-pt. mutant complex with indazole LRRK2 inhibitor

PDB-8txz:
Structure of C-terminal LRRK2 bound to MLi-2

PDB-8tzc:
Structure of C-terminal LRRK2 bound to MLi-2 (G2019S mutant)

PDB-8tzg:
Structure of C-terminal LRRK2 bound to MLi-2 (I2020T mutant)

PDB-8tzh:
Structure of full-length LRRK2 bound to MLi-2 (I2020T mutant)

PDB-9cho:
Autoinhibited full-length LRRK2(I2020T) on microtubules with MLi-2

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