BioLiP

PDB

BioLiP

PDB CCD ID:

08S

Number of entries in BioLiP:

Chemical formula:

C22 H20 Cl F N4 O3 S3

InChI:

InChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)

InChIKey:

XDXFUKUYVISSEI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl
CACTVS 3.352	CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1

Name:

3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE

ZINC:

ZINC000064746605

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).