SEQ2FUN

BioLiP

PDB CCD ID: O2R
Number of entries in BioLiP: 1
Chemical formula: C18 H21 Cl N2 O2
InChI: InChI=1S/C18H21ClN2O2/c1-3-4-9-23-17-6-5-15(19)10-14(17)11-18(22)21-16-12-20-8-7-13(16)2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,22)
InChIKey: BNLQGZVZNCOJKF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)Cc1cc(Cl)ccc1OCCCC
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CC(=O)Nc2cnccc2C)Cl
CACTVS 3.385CCCCOc1ccc(Cl)cc1CC(=O)Nc2cnccc2C
Name:2-(2-butoxy-5-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide
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).