SEQ2FUN

BioLiP

PDB CCD ID: F9M
Number of entries in BioLiP: 8
Chemical formula: C25 H23 F3 N8 O S2
InChI: InChI=1S/C25H23F3N8OS2/c1-13-21(39-14(2)32-13)19-12-38-24(33-19)34-20-6-3-15(7-29-20)22(37)36-17-4-5-18(36)11-35(10-17)23-30-8-16(9-31-23)25(26,27)28/h3,6-9,12,17-18H,4-5,10-11H2,1-2H3,(H,29,33,34)/t17-,18+
InChIKey: JARXMNZSCUFQHX-HDICACEKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(c(C)n1)c2csc(Nc3ccc(cn3)C(=O)N4[CH]5CC[CH]4CN(C5)c6ncc(cn6)C(F)(F)F)n2
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)C)c2csc(n2)Nc3ccc(cn3)C(=O)N4[C@@H]5CC[C@H]4CN(C5)c6ncc(cn6)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)C)c2csc(n2)Nc3ccc(cn3)C(=O)N4C5CCC4CN(C5)c6ncc(cn6)C(F)(F)F
CACTVS 3.385Cc1sc(c(C)n1)c2csc(Nc3ccc(cn3)C(=O)N4[C@H]5CC[C@@H]4CN(C5)c6ncc(cn6)C(F)(F)F)n2
Name:[6-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]pyridin-3-yl]-[(1~{S},5~{R})-3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).