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BioLiP

PDB CCD ID: IER
Number of entries in BioLiP: 8
Chemical formula: C28 H26 F N5 O2
InChI: InChI=1S/C28H26FN5O2/c1-3-36-21-13-20(16-7-5-4-6-8-16)32-23-18(21)9-10-19(22(23)29)24-25-26(30)31-11-12-34(25)27(33-24)17-14-28(2,35)15-17/h4-13,17,35H,3,14-15H2,1-2H3,(H2,30,31)/t17-,28+
InChIKey: TVXAIWDTRFFVCZ-OOTKOPMESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1cc(nc2c1ccc(c2F)c3c4c(nccn4c(n3)C5CC(C5)(C)O)N)c6ccccc6
CACTVS 3.385CCOc1cc(nc2c(F)c(ccc12)c3nc([C@@H]4C[C@](C)(O)C4)n5ccnc(N)c35)c6ccccc6
CACTVS 3.385CCOc1cc(nc2c(F)c(ccc12)c3nc([CH]4C[C](C)(O)C4)n5ccnc(N)c35)c6ccccc6
Name:3-[8-azanyl-1-(4-ethoxy-8-fluoranyl-2-phenyl-quinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methyl-cyclobutan-1-ol;
A156
ChEMBL: CHEMBL3037913
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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