BioLiP

PDB

BioLiP

PDB CCD ID:

8MR

Number of entries in BioLiP:

Chemical formula:

C11 H12 F2 O5 S

InChI:

InChI=1S/C11H12F2O5S/c1-18-7-2-4-8(5-3-7)19(16,17)9(11(12)13)6-10(14)15/h2-5,9,11H,6H2,1H3,(H,14,15)/t9-/m1/s1

InChIKey:

OBQLOVWIRUXBAW-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC(F)C(S(=O)(=O)c1ccc(OC)cc1)CC(=O)O
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)C(CC(=O)O)C(F)F
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)[CH](CC(O)=O)C(F)F
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)S(=O)(=O)[C@H](CC(=O)O)C(F)F
CACTVS 3.341	COc1ccc(cc1)[S](=O)(=O)[C@H](CC(O)=O)C(F)F

Name:

(3R)-4,4-DIFLUORO-3-[(4-METHOXYPHENYL)SULFONYL]BUTANOIC ACID

DrugBank:

DB07285

ZINC:

ZINC000035335334

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).