BioLiP

PDB

BioLiP

PDB CCD ID:

RLJ

Number of entries in BioLiP:

Chemical formula:

C19 H14 F3 N3 O3

InChI:

InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1

InChIKey:

JNGVJMBLXIUVRD-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
OpenEye OEToolkits 1.7.2	C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
CACTVS 3.370	C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
ACDLabs 12.01	FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C
OpenEye OEToolkits 1.7.2	CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O

Name:

(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

ChEMBL:

CHEMBL1738889

DrugBank:

DB12078

ZINC:

ZINC000035793636

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).