SEQ2FUN

BioLiP

PDB CCD ID: OIK
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O
InChI: InChI=1S/C20H19N3O/c24-20(19-15-21-14-16-6-4-5-9-18(16)19)23-12-10-22(11-13-23)17-7-2-1-3-8-17/h1-9,14-15H,10-13H2
InChIKey: UIQBSVLMOPGDAQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cncc2ccccc21)N1CCN(CC1)c1ccccc1
CACTVS 3.385O=C(N1CCN(CC1)c2ccccc2)c3cncc4ccccc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)N2CCN(CC2)C(=O)c3cncc4c3cccc4
Name:(isoquinolin-4-yl)(4-phenylpiperazin-1-yl)methanone
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).