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- ChemComp-R1L: (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[... -

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Basic information

EntryDatabase: PDB chemical components / ID: R1L
NameName: (2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
Synonyms: Rilzabrutinib

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Chemical information

Composition
Formula: C36H40FN9O3 / Number of atoms: 89 / Formula weight: 665.76 / Formal charge: 0
Others

7l5o

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L5O
History
Create componentDec 23, 2020
Modify synonymsMar 1, 2021
Initial releaseJun 29, 2022
External linksUniChem / ChemSpider / ChEMBL / DrugBank / GtoPharmacology / PubChem / 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 12.01c2(cc(Oc1ccccc1)ccc2c3c7c(n(n3)C4CCCN(C4)C(C(C#N)=[C@H]C(C)(C)N5CCN(CC5)C6COC6)=O)ncnc7N)F
CACTVS 3.385CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
OpenEye OEToolkits 2.0.7CC(C)(C=C(C#N)C(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7

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SMILES CANONICAL

CACTVS 3.385CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
OpenEye OEToolkits 2.0.7CC(C)(/C=C(\C#N)/C(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4F)Oc5ccccc5)c(ncn3)N)N6CCN(CC6)C7COC7

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InChI

InChI 1.03InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1

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InChIKey

InChI 1.03LCFFREMLXLZNHE-GBOLQPHISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-2-{(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl}-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
OpenEye OEToolkits 2.0.7(~{E})-2-[(3~{R})-3-[4-azanyl-3-(2-fluoranyl-4-phenoxy-phenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]carbonyl-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

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PDB entries

Showing all 2 items

PDB-7l5o:
Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK

PDB-7l5p:
Crystal structure of the covalently bonded complex of rilzabrutinib with BTK

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