SEQ2FUN

BioLiP

PDB CCD ID: O3M
Number of entries in BioLiP: 7
Chemical formula: C16 H17 N O
InChI: InChI=1S/C16H17NO/c18-16-7-5-13(6-8-16)11-17-10-9-14-3-1-2-4-15(14)12-17/h1-8,18H,9-12H2
InChIKey: INQGOEXXFRCTEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccc(CN2CCc3ccccc3C2)cc1
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)O
ACDLabs 12.01C(N1CCc2c(C1)cccc2)c3ccc(cc3)O
Name:4-[(3,4-dihydroisoquinolin-2(1H)-yl)methyl]phenol
ChEMBL: CHEMBL5307833
ZINC: ZINC000000238864
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).