SEQ2FUN

BioLiP

PDB CCD ID: O56
Number of entries in BioLiP: 1
Chemical formula: C19 H26 Cl F3 N2 O2 S2
InChI: InChI=1S/C19H26ClF3N2O2S2/c1-24(2)10-12-29-28-11-5-17(26)25-8-6-18(27,7-9-25)14-3-4-16(20)15(13-14)19(21,22)23/h3-4,13,27H,5-12H2,1-2H3
InChIKey: SSTMQKOHFHMVOP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CN(C)CCSSCCC(=O)N1CCC(CC1)(c2ccc(c(c2)C(F)(F)F)Cl)O
CACTVS 3.385CN(C)CCSSCCC(=O)N1CCC(O)(CC1)c2ccc(Cl)c(c2)C(F)(F)F
Name:1-[4-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-oxidanyl-piperidin-1-yl]-3-[2-(dimethylamino)ethyldisulfanyl]propan-1-one
ChEMBL: CHEMBL3220933
ZINC: ZINC000169324338
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).