SEQ2FUN

BioLiP

PDB CCD ID: A1ESC
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl F2 N4 O
InChI: InChI=1S/C19H21ClF2N4O/c1-13-9-24-17(25-10-13)11-23-12-19(22)4-6-26(7-5-19)18(27)14-2-3-16(21)15(20)8-14/h2-3,8-10,23H,4-7,11-12H2,1H3
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cnc(CNCC2(F)CCN(CC2)C(=O)c3ccc(F)c(Cl)c3)nc1
OpenEye OEToolkits 2.0.7Cc1cnc(nc1)CNCC2(CCN(CC2)C(=O)c3ccc(c(c3)Cl)F)F
Name:(3-chloranyl-4-fluoranyl-phenyl)-[4-fluoranyl-4-[[(5-methylpyrimidin-2-yl)methylamino]methyl]piperidin-1-yl]methanone
ChEMBL: CHEMBL230963
DrugBank: DB16936
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).