BioLiP

PDB

BioLiP

PDB CCD ID:

A1EAY

Number of entries in BioLiP:

Chemical formula:

C23 H20 N2 O3 S

InChI:

InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChIKey:

MBGGBVCUIVRRBF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1C(CC[S@@](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4
CACTVS 3.385	O=C1C(CC[S](=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)N2C(=O)C(C(=O)N2c3ccccc3)CCS(=O)c4ccccc4

Name:

Sulfinpyrazone;
1,2-diphenyl-4-[2-(phenylsulfinyl)ethyl]pyrazolidine-3,5-dione

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).