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BioLiP

PDB CCD ID: 58R
Number of entries in BioLiP: 1
Chemical formula: C25 H24 F3 N7 O S
InChI: InChI=1S/C25H24F3N7OS/c26-25(27,28)10-19-9-20-23(31-14-32-24(20)37-19)33-17-3-5-34(6-4-17)12-15-1-2-21-16(7-15)8-18(11-29)35(21)13-22(30)36/h1-2,7-9,14,17H,3-6,10,12-13H2,(H2,30,36)(H,31,32,33)
InChIKey: QILXUBJKJXLPJR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4ccc5n(c(cc5c4)C#N)CC(=O)N
OpenEye OEToolkits 1.9.2c1cc2c(cc1CN3CCC(CC3)Nc4c5cc(sc5ncn4)CC(F)(F)F)cc(n2CC(=O)N)C#N
CACTVS 3.385NC(=O)Cn1c(cc2cc(CN3CCC(CC3)Nc4ncnc5sc(CC(F)(F)F)cc45)ccc12)C#N
Name:2-{2-cyano-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indol-1-yl}aceta mide;
MI-389
ChEMBL: CHEMBL3781863
ZINC: ZINC000225843995
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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