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- ChemComp-L80: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluoroc... -

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Basic information

EntryDatabase: PDB chemical components / ID: L80
NameName: (3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol

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Chemical information

Composition
Formula: C23H23Cl2F3N6O2 / Number of atoms: 59 / Formula weight: 543.369 / Formal charge: 0
Others

7sui

Type: non-polymer / PDB classification: HETAIN / Three letter code: L80 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SUI
History
Create componentFeb 28, 2022
Initial releaseMar 9, 2022
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 12.01OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl
CACTVS 3.385O[CH]1COC[CH]1N2CC[CH]([CH](F)C2)c3cc4nc(Nc5cnn([CH]6CC6(F)F)c5Cl)ncc4cc3Cl
OpenEye OEToolkits 2.0.7c1c2cnc(nc2cc(c1Cl)C3CCN(CC3F)C4COCC4O)Nc5cnn(c5Cl)C6CC6(F)F

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SMILES CANONICAL

CACTVS 3.385O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl
OpenEye OEToolkits 2.0.7c1c2cnc(nc2cc(c1Cl)[C@@H]3CCN(C[C@H]3F)[C@@H]4COC[C@@H]4O)Nc5cnn(c5Cl)[C@@H]6CC6(F)F

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InChI

InChI 1.03InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1

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InChIKey

InChI 1.03JCYBYWFFRFKLHB-FYTJDIJESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
OpenEye OEToolkits 2.0.7(3~{R},4~{R})-4-[(3~{S},4~{S})-4-[2-[[1-[(1~{R})-2,2-bis(fluoranyl)cyclopropyl]-5-chloranyl-pyrazol-4-yl]amino]-6-chloranyl-quinazolin-7-yl]-3-fluoranyl-piperidin-1-yl]oxolan-3-ol

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PDB entries

Showing all 1 items

PDB-7sui:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 22

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