SEQ2FUN

BioLiP

PDB CCD ID: DZR
Number of entries in BioLiP: 1
Chemical formula: C19 H27 Cl F N3 O2
InChI: InChI=1S/C19H27ClFN3O2/c1-19(2,3)23-17(25)12-24-6-4-13(5-7-24)11-22-18(26)14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,26)(H,23,25)
InChIKey: JOCLITFYIMJMNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(cc(c2)Cl)F
CACTVS 3.385CC(C)(C)NC(=O)CN1CCC(CC1)CNC(=O)c2cc(F)cc(Cl)c2
Name:~{N}-[[1-[2-(~{tert}-butylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]methyl]-3-chloranyl-5-fluoranyl-benzamide
ChEMBL: CHEMBL3934636
ZINC: ZINC000068151606
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).