SEQ2FUN

BioLiP

PDB CCD ID: T3T
Number of entries in BioLiP: 2
Chemical formula: C14 H14 N2 O2
InChI: InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2
InChIKey: KZQVJMBMNZMAGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNCc2ccc3c(c2)OCO3
CACTVS 3.385C1Oc2ccc(CNCc3ccccn3)cc2O1
Name:1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
ChEMBL: CHEMBL1340204
ZINC: ZINC000000795103
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).