BioLiP

PDB

BioLiP

PDB CCD ID:

OKV

Number of entries in BioLiP:

Chemical formula:

C21 H22 F3 N3 O3 S

InChI:

InChI=1S/C21H22F3N3O3S/c1-15(28)27-8-7-16-13-19(5-6-20(16)27)31(29,30)26-11-9-25(10-12-26)18-4-2-3-17(14-18)21(22,23)24/h2-6,13-14H,7-12H2,1H3

InChIKey:

JRTCXCIMCOKGMN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F
ACDLabs 12.01	c2cc1N(C(=O)C)CCc1cc2S(N4CCN(c3cc(ccc3)C(F)(F)F)CC4)(=O)=O
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F

Name:

1-[5-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-2,3-dihydro-1H-indol-1-yl]ethan-1-one

ZINC:

ZINC000020181932

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).