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- ChemComp-BYL: (3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-met... -

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Basic information

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

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Chemical information

Composition
Formula: C25H29ClF2N6O2 / Number of atoms: 65 / Formula weight: 518.987 / Formal charge: 0
Others

7suj

Type: non-polymer / PDB classification: HETAIN / Three letter code: BYL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SUJ
History
Create componentNov 18, 2021
Initial releaseJan 12, 2022
External linksUniChem / ChemSpider / PubChem / 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 12.01OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl
CACTVS 3.385Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C]5(C)COC[CH]5O)[CH]6CC6(F)F
OpenEye OEToolkits 2.0.7Cc1c(cnn1C2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)C6(COCC6O)C)Cl

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SMILES CANONICAL

CACTVS 3.385Cc1n(ncc1Nc2ncc3cc(Cl)c(cc3n2)C4CCN(CC4)[C@]5(C)COC[C@@H]5O)[C@@H]6CC6(F)F
OpenEye OEToolkits 2.0.7Cc1c(cnn1[C@@H]2CC2(F)F)Nc3ncc4cc(c(cc4n3)C5CCN(CC5)[C@@]6(COC[C@@H]6O)C)Cl

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InChI

InChI 1.03InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1

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InChIKey

InChI 1.03VFCYOTBJVABSBY-AOHZBQACSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7suj:
Structure of CHK1 10-pt. mutant complex with LRRK2 inhibitor 24

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