SEQ2FUN

BioLiP

PDB CCD ID: QOO
Number of entries in BioLiP: 1
Chemical formula: C23 H25 Cl N4 O3 S
InChI: InChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)
InChIKey: FPNVOOOMGSKXIQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[S](=O)(=O)N1CCN(CC1)c2cc(Cl)cc(CC(=O)Nc3cncc4ccccc34)c2
OpenEye OEToolkits 2.0.7CCS(=O)(=O)N1CCN(CC1)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4
ACDLabs 12.01O=S(=O)(CC)N1CCN(CC1)c1cc(CC(=O)Nc2cncc3ccccc32)cc(Cl)c1
Name:2-{3-chloro-5-[4-(ethanesulfonyl)piperazin-1-yl]phenyl}-N-(isoquinolin-4-yl)acetamide
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).