BioLiP

PDB

BioLiP

PDB CCD ID:

17R

Number of entries in BioLiP:

Chemical formula:

C20 H19 F4 N5 O2 S

InChI:

InChI=1S/C20H19F4N5O2S/c1-14-11-27(19-6-5-15(21)9-18(19)20(22,23)24)7-8-29(14)32(30,31)17-4-2-3-16(10-17)28-13-25-12-26-28/h2-6,9-10,12-14H,7-8,11H2,1H3/t14-/m1/s1

InChIKey:

ALJLAOVBUJZEDK-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
OpenEye OEToolkits 1.5.0	C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F
OpenEye OEToolkits 1.5.0	CC1CN(CCN1S(=O)(=O)c2cccc(c2)n3cncn3)c4ccc(cc4C(F)(F)F)F
CACTVS 3.341	C[C@@H]1CN(CCN1[S](=O)(=O)c2cccc(c2)n3cncn3)c4ccc(F)cc4C(F)(F)F
ACDLabs 10.04	FC(F)(F)c1cc(F)ccc1N2CC(N(CC2)S(=O)(=O)c4cccc(n3ncnc3)c4)C

Name:

(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine;
(R)-1-(3-(1H-1,2,4-triazol-1-yl)phenylsulfonyl)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazine

ChEMBL:

CHEMBL518303

ZINC:

ZINC000039290216

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).