SEQ2FUN

BioLiP

PDB CCD ID: A1JMS
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3
InChI: InChI=1S/C21H23N3/c1-3-24-20(10-7-13-23-19-8-5-4-6-9-19)15-18-14-17(16-22-2)11-12-21(18)24/h4-6,8-9,11-12,14-15,22-23H,3,13,16H2,1-2H3
InChIKey: CKGXUTKMDFLIHM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1c2ccc(cc2cc1C#CCNc3ccccc3)CNC
CACTVS 3.385CCn1c(cc2cc(CNC)ccc12)C#CCNc3ccccc3
Name:~{N}-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]aniline
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).