SEQ2FUN

BioLiP

PDB CCD ID: 9W4
Number of entries in BioLiP: 6
Chemical formula: C22 H19 N5 O4 S
InChI: InChI=1S/C22H19N5O4S/c28-19-12-23-21(30)27(19)13-14-1-3-15(4-2-14)20(29)24-16-5-6-17-18(11-16)32-22(25-17)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,24,29)
InChIKey: DIGDPYANABPQFC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1CN2C(=O)C=NC2=O)C(=O)Nc3ccc4c(c3)sc(n4)N5CCOCC5
ACDLabs 12.01N(C(=O)c1ccc(cc1)CN2C(=O)C=NC2=O)c4ccc3nc(sc3c4)N5CCOCC5
CACTVS 3.385O=C(Nc1ccc2nc(sc2c1)N3CCOCC3)c4ccc(CN5C(=O)C=NC5=O)cc4
Name:4-[(2,5-dioxo-2,5-dihydro-1H-imidazol-1-yl)methyl]-N-[2-(morpholin-4-yl)-1,3-benzothiazol-6-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).