SEQ2FUN

BioLiP

PDB CCD ID: A1BXM
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O2
InChI: InChI=1S/C17H21N3O2/c1-11-9-13(10-21)14-3-2-4-15(16(14)19-11)20-17(22)12-5-7-18-8-6-12/h2-4,9,12,18,21H,5-8,10H2,1H3,(H,20,22)
InChIKey: AGNLJARXPNPVNI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(CO)c2cccc(NC(=O)C3CCNCC3)c2n1
OpenEye OEToolkits 3.1.0.0Cc1cc(c2cccc(c2n1)NC(=O)C3CCNCC3)CO
ACDLabs 14.52O=C(Nc1cccc2c1nc(C)cc2CO)C1CCNCC1
Name:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]piperidine-4-carboxamide
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).