SEQ2FUN

BioLiP

PDB CCD ID: CDD
Number of entries in BioLiP: 1
Chemical formula: C20 H17 Cl F3 N5 O3
InChI: InChI=1S/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)
InChIKey: ZIGSBBKEPNQXRG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04Fc1ccccc1CNC(=O)CN3C(Cl)=CN=C(NCC(F)(F)c2[n+]([O-])cccc2)C3=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CNC(=O)CN2C(=CN=C(C2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F
CACTVS 3.341[O-][n+]1ccccc1C(F)(F)CNC2=NC=C(Cl)N(CC(=O)NCc3ccccc3F)C2=O
Name:2-(6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE
ChEMBL: CHEMBL282837
DrugBank: DB07550
ZINC: ZINC000000591438
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).