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BioLiP

PDB CCD ID: 2RY
Number of entries in BioLiP: 2
Chemical formula: C22 H21 F3 N4 O S
InChI: InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2
InChIKey: XMIMIFRXLOGETC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F
Name:1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
ChEMBL: CHEMBL3288147
ZINC: ZINC000169348410
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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