BioLiP

PDB

BioLiP

PDB CCD ID:

8UM

Number of entries in BioLiP:

Chemical formula:

C21 H20 F N3 O4 S2

InChI:

InChI=1S/C21H20FN3O4S2/c1-3-21(2)10-13(11-24-20(21)27)17-4-5-18(30-17)31(28,29)25-16-9-14-12(8-15(16)22)6-7-23-19(14)26/h4-9,11,25H,3,10H2,1-2H3,(H,23,26)(H,24,27)/t21-/m0/s1

InChIKey:

SNANFQWFSNYTEC-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
OpenEye OEToolkits 2.0.6	CCC1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
OpenEye OEToolkits 2.0.6	CC[C@]1(CC(=CNC1=O)c2ccc(s2)S(=O)(=O)Nc3cc4c(cc3F)C=CNC4=O)C
CACTVS 3.385	CC[C@@]1(C)CC(=CNC1=O)c2sc(cc2)[S](=O)(=O)Nc3cc4C(=O)NC=Cc4cc3F
ACDLabs 12.01	c3(NS(c2ccc(C1=CNC(=O)C(C1)(C)CC)s2)(=O)=O)cc4c(cc3F)C=CNC4=O

Name:

5-[(5S)-5-ethyl-5-methyl-6-oxo-1,4,5,6-tetrahydropyridin-3-yl]-N-(6-fluoro-1-oxo-1,2-dihydroisoquinolin-7-yl)thiophene-2-sulfonamide

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).