SEQ2FUN

BioLiP

PDB CCD ID: A1JCP
Number of entries in BioLiP: 6
Chemical formula: C23 H28 F3 N7 O2 S
InChI: InChI=1S/C23H28F3N7O2S/c1-4-33-21(35)18(36-22(33)17(12-27)20(34)30-14-23(24,25)26)13-29-15-5-8-28-19(11-15)32(3)16-6-9-31(2)10-7-16/h5,8,11,13,16,36H,4,6-7,9-10,14H2,1-3H3,(H,30,34)/b22-17-,29-13+
InChIKey: GTQIHYRIVZRZQE-DLTYULCUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN1C(=O)C(=SC1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(CC3)C
CACTVS 3.385CCN1C(=O)C(=[SH]\C1=C(C#N)/C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3
OpenEye OEToolkits 2.0.7CCN\1C(=O)C(=S/C1=C(/C#N)\C(=O)NCC(F)(F)F)/C=N/c2ccnc(c2)N(C)C3CCN(CC3)C
CACTVS 3.385CCN1C(=O)C(=[SH]C1=C(C#N)C(=O)NCC(F)(F)F)C=Nc2ccnc(c2)N(C)C3CCN(C)CC3
Name:(2~{Z})-2-cyano-2-[3-ethyl-5-[(~{E})-[2-[methyl-(1-methylpiperidin-4-yl)amino]pyridin-4-yl]iminomethyl]-4-oxidanylidene-1,3-thiazol-2-ylidene]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
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).