BioLiP

PDB

BioLiP

PDB CCD ID:

2UX

Number of entries in BioLiP:

Chemical formula:

C20 H17 F3 N2 O3 S

InChI:

InChI=1S/C20H17F3N2O3S/c1-19(26,20(21,22)23)15-6-2-13(3-7-15)14-4-8-16(9-5-14)29(27,28)17-10-11-18(24)25-12-17/h2-12,26H,1H3,(H2,24,25)/t19-/m0/s1

InChIKey:

XOWBHNIRCZERRH-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(c1cnc(N)cc1)c3ccc(c2ccc(cc2)C(O)(C)C(F)(F)F)cc3
CACTVS 3.385	C[C@](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
OpenEye OEToolkits 1.7.6	CC(c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
OpenEye OEToolkits 1.7.6	C[C@](c1ccc(cc1)c2ccc(cc2)S(=O)(=O)c3ccc(nc3)N)(C(F)(F)F)O
CACTVS 3.385	C[C](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F

Name:

(2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol

ZINC:

ZINC000098208303

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).