SEQ2FUN

BioLiP

PDB CCD ID: A1BXV
Number of entries in BioLiP: 2
Chemical formula: C19 H25 N3 O2
InChI: InChI=1S/C19H25N3O2/c1-13-11-15(12-23)16-3-2-4-17(19(16)21-13)22-18(24)6-5-14-7-9-20-10-8-14/h2-4,11,14,20,23H,5-10,12H2,1H3,(H,22,24)
InChIKey: YOACLWXNCLINNH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0Cc1cc(c2cccc(c2n1)NC(=O)CCC3CCNCC3)CO
ACDLabs 14.52Cc1nc2c(cccc2NC(=O)CCC2CCNCC2)c(CO)c1
CACTVS 3.385Cc1cc(CO)c2cccc(NC(=O)CCC3CCNCC3)c2n1
Name:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
ChEMBL: CHEMBL5608065
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).