BioLiP

PDB

BioLiP

PDB CCD ID:

QSZ

Number of entries in BioLiP:

Chemical formula:

C12 H13 F O2 S

InChI:

InChI=1S/C12H13FO2S/c13-9-3-4-11-10(8-1-2-8)5-6-16(14,15)12(11)7-9/h3-4,7-8,10H,1-2,5-6H2/t10-/m0/s1

InChIKey:

LCGAHPABZOKLPB-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)S(=O)(=O)CCC2C3CC3
CACTVS 3.385	Fc1ccc2[CH](CC[S](=O)(=O)c2c1)C3CC3
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)S(=O)(=O)CC[C@H]2C3CC3
CACTVS 3.385	Fc1ccc2[C@@H](CC[S](=O)(=O)c2c1)C3CC3

Name:

(4~{S})-4-cyclopropyl-7-fluoranyl-3,4-dihydro-2~{H}-thiochromene 1,1-dioxide;
BPAM549

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).