SEQ2FUN

BioLiP

PDB CCD ID: LRT
Number of entries in BioLiP: 3
Chemical formula: C14 H18 N4 O2 S
InChI: InChI=1S/C14H18N4O2S/c15-14-12-3-1-4-13(11(12)5-7-17-14)21(19,20)18-9-2-6-16-8-10-18/h1,3-5,7,16H,2,6,8-10H2,(H2,15,17)
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
OpenEye OEToolkits 2.0.7c1cc2c(ccnc2N)c(c1)S(=O)(=O)N3CCCNCC3
Name:5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-amine
ChEMBL: CHEMBL1667963
ZINC: ZINC000066099959
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).