SEQ2FUN

BioLiP

PDB CCD ID: L7Q
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O
InChI: InChI=1S/C17H20N2O/c1-13-9-10-18-12-15(13)19-16(20)11-17(2,3)14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3,(H,19,20)
InChIKey: BLCPNJMZJGFGAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cnccc1C)CC(C)(C)c1ccccc1
CACTVS 3.385
OpenEye OEToolkits 2.0.7		Cc1ccncc1NC(=O)CC(C)(C)c2ccccc2
Name:3-methyl-N-(4-methylpyridin-3-yl)-3-phenylbutanamide
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).