SEQ2FUN

BioLiP

PDB CCD ID: U0A
Number of entries in BioLiP: 5
Chemical formula: C22 H19 N3 O4 S2
InChI: InChI=1S/C22H19N3O4S2/c23-31(28,29)16-8-5-14(6-9-16)11-12-24-21(26)15-7-10-20-18(13-15)25-22(27)17-3-1-2-4-19(17)30-20/h1-10,13H,11-12H2,(H,24,26)(H,25,27)(H2,23,28,29)
InChIKey: SRCNZFOQRLDOBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)Nc3cc(ccc3S2)C(=O)NCCc4ccc(cc4)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC(=O)c2ccc3Sc4ccccc4C(=O)Nc3c2)cc1
ACDLabs 12.01c14c(cc(cc1)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)NC(c3ccccc3S4)=O
Name:11-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
ZINC: ZINC000020385145
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).