BioLiP

PDB

BioLiP

PDB CCD ID:

2QJ

Number of entries in BioLiP:

Chemical formula:

C16 H12 Br Cl F3 N O4 S

InChI:

InChI=1S/C16H12BrClF3NO4S/c1-15(24,16(19,20)21)14(23)22-13-6-5-11(8-12(13)18)27(25,26)10-4-2-3-9(17)7-10/h2-8,24H,1H3,(H,22,23)/t15-/m1/s1

InChIKey:

NPCYFKFOPWAEFV-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F
ACDLabs 12.01	O=S(=O)(c1cc(Br)ccc1)c2ccc(NC(=O)C(O)(C)C(F)(F)F)c(Cl)c2
OpenEye OEToolkits 1.7.6	CC(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O
OpenEye OEToolkits 1.7.6	C[C@@](C(=O)Nc1ccc(cc1Cl)S(=O)(=O)c2cccc(c2)Br)(C(F)(F)F)O
CACTVS 3.385	C[C@@](O)(C(=O)Nc1ccc(cc1Cl)[S](=O)(=O)c2cccc(Br)c2)C(F)(F)F

Name:

(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

ZINC:

ZINC000098208238

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).