SEQ2FUN

BioLiP

PDB CCD ID: DJU
Number of entries in BioLiP: 3
Chemical formula: C18 H20 N2 O
InChI: InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-9-8-16(10-17(15)18)21-13-14-6-4-3-5-7-14/h3-11,19H,12-13H2,1-2H3
InChIKey: POTVAILTNPOQJH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3
CACTVS 3.385CN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
Name:N,N-dimethyl-1-(5-phenylmethoxy-1H-indol-3-yl)methanamine;
5-Benzyloxygramine
ChEMBL: CHEMBL4451818
ZINC: ZINC000000057127
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).