SEQ2FUN

BioLiP

PDB CCD ID: PJ4
Number of entries in BioLiP: 1
Chemical formula: C14 H18 Cl N3
InChI: InChI=1S/C14H18ClN3/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)10-13(15)16-14/h2-5,14H,6-10H2,1H3
InChIKey: CNZUDFLBFGHIKZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)C2c3ccccc3CC(=N2)Cl
ACDLabs 12.01c12C(N=C(Cl)Cc1cccc2)N3CCN(CC3)C
CACTVS 3.385CN1CCN(CC1)[CH]2N=C(Cl)Cc3ccccc23
CACTVS 3.385CN1CCN(CC1)[C@H]2N=C(Cl)Cc3ccccc23
Name:(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline

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).