BioLiP

PDB

BioLiP

PDB CCD ID:

MG0

Number of entries in BioLiP:

Chemical formula:

C18 H18 F6 N4 O3 S

InChI:

InChI=1S/C18H18F6N4O3S/c19-17(20,21)16(29,18(22,23)24)12-1-3-13(4-2-12)27-7-9-28(10-8-27)32(30,31)14-5-6-15(25)26-11-14/h1-6,11,29H,7-10H2,(H2,25,26)

InChIKey:

KSFOBWMWXKUTRU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)O)N2CCN(CC2)S(=O)(=O)c3ccc(nc3)N
CACTVS 3.385	Nc1ccc(cn1)[S](=O)(=O)N2CCN(CC2)c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F
ACDLabs 12.01	O=S(=O)(c1ccc(nc1)N)N3CCN(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3

Name:

2-(4-{4-[(6-aminopyridin-3-yl)sulfonyl]piperazin-1-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;
AMG-5980

ChEMBL:

CHEMBL3114000

ZINC:

ZINC000098209174

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).