SEQ2FUN

BioLiP

PDB CCD ID: 4XC
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N3 O
InChI: InChI=1S/C13H19N3O/c1-15-13(17)6-8-16-7-5-10-3-2-4-12(14)11(10)9-16/h2-4H,5-9,14H2,1H3,(H,15,17)
InChIKey: RZXHZFVCPWDPAP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(Cc2c(C1)cccc2N)CCC(NC)=O
CACTVS 3.385CNC(=O)CCN1CCc2cccc(N)c2C1
OpenEye OEToolkits 1.9.2CNC(=O)CCN1CCc2cccc(c2C1)N
Name:3-(8-amino-3,4-dihydroisoquinolin-2(1H)-yl)-N-methylpropanamide
ZINC: ZINC000379665240
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).