SEQ2FUN

BioLiP

PDB CCD ID: MR1
Number of entries in BioLiP: 1
Chemical formula: C8 H9 N O2
InChI: InChI=1S/C8H9NO2/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3H,4-5,9H2
InChIKey: ZILSBZLQGRBMOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O1c2ccc(cc2OC1)CN
CACTVS 3.341NCc1ccc2OCOc2c1
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN)OCO2
Name:1-(1,3-BENZODIOXOL-5-YL)METHANAMINE
ZINC: ZINC000000157591
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).