BioLiP

PDB

BioLiP

PDB CCD ID:

A48

Number of entries in BioLiP:

Chemical formula:

C26 H29 B F3 N O

InChI:

InChI=1S/C26H29BF3NO/c1-16-11-18(3)24(19(4)12-16)27(25-20(5)13-17(2)14-21(25)6)31(15-26(28,29)30)22-7-9-23(32)10-8-22/h7-14,32H,15H2,1-6H3

InChIKey:

DWBQXWOHSLDMOS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1cc(C)c(B(N(CC(F)(F)F)c2ccc(O)cc2)c3c(C)cc(C)cc3C)c(C)c1
OpenEye OEToolkits 1.5.0	B(c1c(cc(cc1C)C)C)(c2c(cc(cc2C)C)C)N(CC(F)(F)F)c3ccc(cc3)O
ACDLabs 10.04	FC(F)(F)CN(c1ccc(O)cc1)B(c2c(cc(cc2C)C)C)c3c(cc(cc3C)C)C

Name:

4-[(DIMESITYLBORYL)(2,2,2-TRIFLUOROETHYL)AMINO]PHENOL;
(N-2,2,2-TRIFLUOROETHYL-P-HYDROXYLANILINO)DIMESITYLBORANE

ChEMBL:

CHEMBL1230722

ZINC:

ZINC000195359629

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).