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- ChemComp-UUF: 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]py... -

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Basic information

EntryDatabase: PDB chemical components / ID: UUF
NameName: 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

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Chemical information

Composition
Formula: C22H23N7O / Number of atoms: 53 / Formula weight: 401.464 / Formal charge: 0
Others

8e80

Type: non-polymer / PDB classification: HETAIN / Three letter code: UUF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E80
History
Create componentAug 26, 2022
Initial releaseFeb 22, 2023
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 12.01CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1
CACTVS 3.385CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6
OpenEye OEToolkits 2.0.7CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6
OpenEye OEToolkits 2.0.7CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O

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InChI

InChI 1.06InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22-

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InChIKey

InChI 1.06VGHHZMPDXMQZDE-CIEDQVTBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
OpenEye OEToolkits 2.0.72-[2-[6-[6-(1~{H}-pyrazol-5-yl)indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

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PDB entries

Showing all 1 items

PDB-8e80:
Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14

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