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BioLiP

PDB CCD ID: R1L
Number of entries in BioLiP: 3
Chemical formula: C36 H40 F N9 O3
InChI: InChI=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
InChIKey: LCFFREMLXLZNHE-GBOLQPHISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(\C=C(C#N)\C(=O)N1CCC[C@H](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
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
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
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
CACTVS 3.385CC(C)(C=C(C#N)C(=O)N1CCC[CH](C1)n2nc(c3ccc(Oc4ccccc4)cc3F)c5c(N)ncnc25)N6CCN(CC6)C7COC7
Name:(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;
Rilzabrutinib
ChEMBL: CHEMBL3702854
DrugBank: DB17709
ZINC: ZINC000207730864
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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