SEQ2FUN

BioLiP

PDB CCD ID: JGP
Number of entries in BioLiP: 4
Chemical formula: C14 H17 N O3
InChI: InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2
InChIKey: ABPXISKFLMGPJG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(CCCCC1)C(c3ccc2OCOc2c3)=O
CACTVS 3.385O=C(N1CCCCCC1)c2ccc3OCOc3c2
OpenEye OEToolkits 2.0.6c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
Name:(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
ChEMBL: CHEMBL2203921
ZINC: ZINC000000035394
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).