SEQ2FUN

BioLiP

PDB CCD ID: T40
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O
InChI: InChI=1S/C21H23N3O/c1-15-3-2-4-18-19(15)13-20(23-21(18)25)17-7-5-16(6-8-17)14-24-11-9-22-10-12-24/h2-8,13,22H,9-12,14H2,1H3,(H,23,25)
InChIKey: ZZCWXOKQTXSKMI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc3
ACDLabs 12.01O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNCC3)C
OpenEye OEToolkits 1.7.6Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCNCC4
Name:5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
ChEMBL: CHEMBL3764967
ZINC: ZINC000204955815
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).