BioLiP

PDB

BioLiP

PDB CCD ID:

R80

Number of entries in BioLiP:

Chemical formula:

C11 H12 Cl2 N2 O3 S

InChI:

InChI=1S/C11H12Cl2N2O3S/c1-7-4-11(16)14-19(17,18)15(7)6-8-2-3-9(12)10(13)5-8/h2-3,5,7H,4,6H2,1H3,(H,14,16)/t7-/m0/s1

InChIKey:

YDNHYTFVPIAPCK-ZETCQYMHSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1CC(C)N(Cc2ccc(Cl)c(Cl)c2)S(=O)(=O)N1
CACTVS 3.385	C[CH]1CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2
CACTVS 3.385	C[C@H]1CC(=O)N[S](=O)(=O)N1Cc2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7	CC1CC(=O)NS(=O)(=O)N1Cc2ccc(c(c2)Cl)Cl

Name:

(5S)-6-[(3,4-dichlorophenyl)methyl]-5-methyl-1lambda~6~,2,6-thiadiazinane-1,1,3-trione

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).