SEQ2FUN

BioLiP

PDB CCD ID: Q09
Number of entries in BioLiP: 2
Chemical formula: C27 H33 N3 O2
InChI: InChI=1S/C27H33N3O2/c1-3-32-22-14-12-21(13-15-22)26-19-24(23-10-4-5-11-25(23)29-26)27(31)28-16-8-18-30-17-7-6-9-20(30)2/h4-5,10-15,19-20H,3,6-9,16-18H2,1-2H3,(H,28,31)/t20-/m1/s1
InChIKey: CJAGKBRBMHETMY-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[CH]3C)c4ccccc4n2
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NCCCN4CCCCC4C
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NCCCN4CCCC[C@H]4C
CACTVS 3.385CCOc1ccc(cc1)c2cc(C(=O)NCCCN3CCCC[C@H]3C)c4ccccc4n2
Name:2-(4-ethoxyphenyl)-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]quinoline-4-carboxamide
ZINC: ZINC000003044946
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).