SEQ2FUN

BioLiP

PDB CCD ID: 43B
Number of entries in BioLiP: 4
Chemical formula: C36 H30 N4 O5 S3
InChI: InChI=1S/C36H30N4O5S3/c41-36(39-48(44,45)30-17-18-31(33(24-30)40(42)43)37-21-22-46-29-9-5-2-6-10-29)27-14-12-26(13-15-27)28-16-19-34-32(23-28)38-35(47-34)20-11-25-7-3-1-4-8-25/h1-10,12-19,23-24,37H,11,20-22H2,(H,39,41)
InChIKey: KYLSTDPZEIQYFX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCc2nc3cc(ccc3s2)c4ccc(cc4)C(=O)NS(=O)(=O)c5ccc(c(c5)[N+](=O)[O-])NCCSc6ccccc6
ACDLabs 10.04[O-][N+](=O)c2cc(ccc2NCCSc1ccccc1)S(=O)(=O)NC(=O)c6ccc(c3cc4nc(sc4cc3)CCc5ccccc5)cc6
CACTVS 3.341[O-][N+](=O)c1cc(ccc1NCCSc2ccccc2)[S](=O)(=O)NC(=O)c3ccc(cc3)c4ccc5sc(CCc6ccccc6)nc5c4
Name:3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL]BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO}BENZENESULFONAMIDE
ChEMBL: CHEMBL1230221
ZINC: ZINC000044460252
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).