SEQ2FUN

BioLiP

PDB CCD ID: AJ9
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N O3
InChI: InChI=1S/C24H27NO3/c1-17-18(2)24(26)28-23-14-21(8-9-22(17)23)27-16-20-10-12-25(13-11-20)15-19-6-4-3-5-7-19/h3-9,14,20H,10-13,15-16H2,1-2H3
InChIKey: MWFBGTXYOJLQIW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=C(C)c2ccc(OCC3CCN(CC3)Cc4ccccc4)cc2OC1=O
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCN(CC3)Cc4ccccc4)C
Name:3,4-dimethyl-7-[[1-(phenylmethyl)piperidin-4-yl]methoxy]chromen-2-one;
7-[(1-benzylpiperidin-3-yl)methoxy]-3,4-dimethyl-2H-chromen-2-one
ChEMBL: CHEMBL4598256
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).