SEQ2FUN

BioLiP

PDB CCD ID: IDI
Number of entries in BioLiP: 2
Chemical formula: C9 H10 I N
InChI: InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
InChIKey: FFCFXJXBXUOFIU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Ic1ccc2CCNCc2c1
ACDLabs 10.04Ic1ccc2c(c1)CNCC2
OpenEye OEToolkits 1.5.0c1cc2c(cc1I)CNCC2
Name:7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
ChEMBL: CHEMBL26828
DrugBank: DB03824
ZINC: ZINC000012503940
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).