SEQ2FUN

BioLiP

PDB CCD ID: E6O
Number of entries in BioLiP: 2
Chemical formula: C21 H21 Cl N4 O5 S
InChI: InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1
InChIKey: QYEZTBVHXSYEIR-ZMZPIMSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl
CACTVS 3.385C[C@@H]([C@H](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
CACTVS 3.385C[CH]([CH](N[S](=O)(=O)c1ccc(Cl)cc1C(N)=O)C2=NNC(=O)O2)c3cccc4CCCc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1CCC2)C(C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl
Name:5-chloro-2-(N-((1S,2R)-2-(2,3-dihydro-1H-inden-4-yl)-1-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)propyl)sulfamoyl)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).