SEQ2FUN

BioLiP

PDB CCD ID: 5QM
Number of entries in BioLiP: 4
Chemical formula: C12 H9 N O
InChI: InChI=1S/C12H9NO/c14-7-1-2-10-3-4-11-5-6-13-9-12(11)8-10/h3-6,8-9,14H,7H2
InChIKey: WXHANIFKRWTEBS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC#Cc1ccc2ccncc2c1
OpenEye OEToolkits 1.7.6c1cc(cc2c1ccnc2)C#CCO
ACDLabs 12.01OCC#Cc1cc2c(cc1)ccnc2
Name:3-(isoquinolin-7-yl)prop-2-yn-1-ol
ChEMBL: CHEMBL3355067
ZINC: ZINC000213030717
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).