SEQ2FUN

BioLiP

PDB CCD ID: A1AOW
Number of entries in BioLiP: 2
Chemical formula: C21 H29 N3 O4
InChI: InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)
InChIKey: WBLVOWHFRUAMCP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)C(C)C
ACDLabs 12.01CC(C)c1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C)CC3)c2)on1
OpenEye OEToolkits 2.0.7CC(C)c1cc(on1)CNC(=O)c2ccc(c(c2)OC3CCN(CC3)C)OC
Name:4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
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).