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BioLiP

PDB CCD ID: 1JV
Number of entries in BioLiP: 1
Chemical formula: C22 H21 F3 N6 O2 S
InChI: InChI=1S/C22H21F3N6O2S/c1-21(2,32)10-30-9-14(8-27-30)13-3-4-15-16(7-13)33-6-5-17-18(15)29-20(34-17)19-26-12-28-31(19)11-22(23,24)25/h3-4,7-9,12,32H,5-6,10-11H2,1-2H3
InChIKey: VRJUJTMBOARYOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)Cn5ncnc5c1nc4c(s1)CCOc3cc(c2cn(nc2)CC(O)(C)C)ccc34
OpenEye OEToolkits 1.7.6CC(C)(Cn1cc(cn1)c2ccc-3c(c2)OCCc4c3nc(s4)c5ncnn5CC(F)(F)F)O
CACTVS 3.370CC(C)(O)Cn1cc(cn1)c2ccc3c(OCCc4sc(nc34)c5ncnn5CC(F)(F)F)c2
Name:2-methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)propan-2-ol
ChEMBL: CHEMBL2381379
ZINC: ZINC000095920987
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)(download the PDF file).
  • 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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