BioLiP

PDB

BioLiP

PDB CCD ID:

YMK

Number of entries in BioLiP:

Chemical formula:

C13 H15 B F6 N4 O3

InChI:

InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1

InChIKey:

ZMDZOWFKTCAOKY-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OCC(CO)O
OpenEye OEToolkits 2.0.7	B(c1cc(nn1C)C(F)(F)F)(c2cc(nn2C)C(F)(F)F)OC[C@@H](CO)O
CACTVS 3.385	Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
CACTVS 3.385	Cn1nc(cc1B(OC[C@H](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F

Name:

(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

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).