BioLiP

PDB

BioLiP

PDB CCD ID:

MG9

Number of entries in BioLiP:

Chemical formula:

C21 H20 F6 N4 O3 S

InChI:

InChI=1S/C21H20F6N4O3S/c1-2-3-16-13-30(35(33,34)17-8-9-18(28)29-12-17)10-11-31(16)15-6-4-14(5-7-15)19(32,20(22,23)24)21(25,26)27/h4-9,12,16,32H,10-11,13H2,1H3,(H2,28,29)/t16-/m0/s1

InChIKey:

SIFKNECWLVONIH-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC#C[CH]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
ACDLabs 12.01	O=S(=O)(c1ccc(nc1)N)N3CC(C#CC)N(c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)CC3
OpenEye OEToolkits 1.7.6	CC#CC1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N
OpenEye OEToolkits 1.7.6	CC#C[C@H]1CN(CCN1c2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c3ccc(nc3)N
CACTVS 3.385	CC#C[C@H]1CN(CCN1c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3

Name:

2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1,3,3,3-hexafluoropropan-2-ol;
AMG-3969

ChEMBL:

CHEMBL3114185

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).