BioLiP

PDB

BioLiP

PDB CCD ID:

RLL

Number of entries in BioLiP:

Chemical formula:

C23 H16 F3 N3 O3

InChI:

InChI=1S/C23H16F3N3O3/c1-22(31,13-32-20-9-7-14(11-27)17-4-2-3-5-18(17)20)21(30)29-16-8-6-15(12-28)19(10-16)23(24,25)26/h2-10,31H,13H2,1H3,(H,29,30)/t22-/m0/s1

InChIKey:

BCJNRNBOQWJRIM-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
CACTVS 3.370	C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc3ccc(C#N)c(c3)C(F)(F)F
OpenEye OEToolkits 1.7.2	CC(COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O
OpenEye OEToolkits 1.7.2	C[C@](COc1ccc(c2c1cccc2)C#N)(C(=O)Nc3ccc(c(c3)C(F)(F)F)C#N)O
ACDLabs 12.01	FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(C)COc3ccc(C#N)c2ccccc23

Name:

(2S)-3-[(4-cyanonaphthalen-1-yl)oxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ChEMBL:

CHEMBL1738890

ZINC:

ZINC000066167073

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).