SEQ2FUN

BioLiP

PDB CCD ID: 4LQ
Number of entries in BioLiP: 2
Chemical formula: C25 H32 N4 O
InChI: InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
InChIKey: SZWIGRNIVUKPOZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCn1c(CCC2CCCCC2)nnc1CCC(=O)Nc3cccc4ccccc34
OpenEye OEToolkits 1.9.2CCn1c(nnc1CCC(=O)Nc2cccc3c2cccc3)CCC4CCCCC4
Name:3-[5-(2-cyclohexylethyl)-4-ethyl-1,2,4-triazol-3-yl]-N-naphthalen-1-yl-propanamide
ChEMBL: CHEMBL3775900
ZINC: ZINC000584905038
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).