SEQ2FUN

BioLiP

PDB CCD ID: R4E
Number of entries in BioLiP: 2
Chemical formula: C14 H18 N2 O
InChI: InChI=1S/C14H18N2O/c1-2-3-4-6-10-9-12-11(14(17)16-10)7-5-8-13(12)15/h5,7-9H,2-4,6,15H2,1H3,(H,16,17)
InChIKey: LHCBLZMUDUKRFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C1c2cccc(c2C=C(N1)CCCCC)N
OpenEye OEToolkits 1.7.6CCCCCC1=Cc2c(cccc2N)C(=O)N1
CACTVS 3.385CCCCCC1=Cc2c(N)cccc2C(=O)N1
Name:5-amino-3-pentylisoquinolin-1(2H)-one
ChEMBL: CHEMBL2414049
ZINC: ZINC000096282488
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).