SEQ2FUN

BioLiP

PDB CCD ID: F91
Number of entries in BioLiP: 6
Chemical formula: C14 H14 N2 O2
InChI: InChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2
InChIKey: ZEHRBOVXNPCYAK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C1COc2cc(NCc3ccncc3)ccc2O1
ACDLabs 12.01O1c2c(OCC1)cc(cc2)NCc3ccncc3
OpenEye OEToolkits 1.7.0c1cc2c(cc1NCc3ccncc3)OCCO2
Name:N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
ChEMBL: CHEMBL1533396
ZINC: ZINC000000570881
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).