SEQ2FUN

BioLiP

PDB CCD ID: A1IK9
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl N4 O6 S2
InChI: InChI=1S/C23H27ClN4O6S2/c1-2-27-20-19(31)6-4-17(24)21(20)35-23(27)26-36(33,34)15-3-5-18(30)16(13-15)22(32)28(11-12-29)14-7-9-25-10-8-14/h3-6,13-14,25,29H,2,7-12H2,1H3,(H2,30,31,32)/p+1
InChIKey: CZHPULYIARUPAD-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CC[n+]1c(N[S](=O)(=O)c2ccc(O)c(c2)C(=O)N(CCO)C3CCNCC3)sc4c(Cl)ccc(O)c14
OpenEye OEToolkits 2.0.7CC[n+]1c2c(ccc(c2sc1NS(=O)(=O)c3ccc(c(c3)C(=O)N(CCO)C4CCNCC4)O)Cl)O
Name:5-[(7-chloranyl-3-ethyl-4-oxidanyl-1,3-benzothiazol-2-yl)sulfamoyl]-~{N}-(2-hydroxyethyl)-2-oxidanyl-~{N}-piperidin-4-yl-benzamide
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).