BioLiP

PDB

BioLiP

PDB CCD ID:

A1AVZ

Number of entries in BioLiP:

Chemical formula:

C20 H21 F3 N4 O3 S

InChI:

InChI=1S/C20H21F3N4O3S/c1-14(28)27-7-5-15-12-17(2-3-18(15)27)31(29,30)26-10-8-25(9-11-26)19-13-16(4-6-24-19)20(21,22)23/h2-4,6,12-13H,5,7-11H2,1H3

InChIKey:

LBWCXUCUAQGUSG-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cc(ccn1)C(F)(F)F
OpenEye OEToolkits 2.0.7	CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F
CACTVS 3.385	CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F

Name:

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

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).