SEQ2FUN

BioLiP

PDB CCD ID: GUQ
Number of entries in BioLiP: 1
Chemical formula: C18 H13 N3 O3 S
InChI: InChI=1S/C18H13N3O3S/c1-24-12-8-4-2-6-10(12)14-15(17(23)21-16(14)22)20-18-19-11-7-3-5-9-13(11)25-18/h2-9H,1H3,(H2,19,20,21,22,23)
InChIKey: DKODQPUAYQCESR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1C2=C(Nc3sc4ccccc4n3)C(=O)NC2=O
OpenEye OEToolkits 2.0.6COc1ccccc1C2=C(C(=O)NC2=O)Nc3nc4ccccc4s3
Name:3-(1,3-benzothiazol-2-ylamino)-4-(2-methoxyphenyl)pyrrole-2,5-dione
ChEMBL: CHEMBL4871036
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).