SEQ2FUN

BioLiP

PDB CCD ID: 7KB
Number of entries in BioLiP: 2
Chemical formula: C15 H19 N3 O2 S
InChI: InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3
InChIKey: UGJIFGVOVGCXQP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cncc2c1c(ccc2)S(=O)(=O)N3CCCNCC3
CACTVS 3.385Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
Name:5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
ZINC: ZINC000000022714
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).