SEQ2FUN

BioLiP

PDB CCD ID: LQI
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N O2
InChI: InChI=1S/C15H17NO2/c1-11-6-8-16(9-7-11)15(17)14-10-12-4-2-3-5-13(12)18-14/h2-5,10-11H,6-9H2,1H3
InChIKey: XNQRJSVFBWPVGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC1CCN(CC1)C(=O)c1cc2ccccc2o1
OpenEye OEToolkits 2.0.7CC1CCN(CC1)C(=O)c2cc3ccccc3o2
CACTVS 3.385CC1CCN(CC1)C(=O)c2oc3ccccc3c2
Name:(1-benzofuran-2-yl)(4-methylpiperidin-1-yl)methanone
ChEMBL: CHEMBL1326434
ZINC: ZINC000000620251
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).