BioLiP

PDB

BioLiP

PDB CCD ID:

H6D

Number of entries in BioLiP:

Chemical formula:

C14 H9 F3 N2 O3 S

InChI:

InChI=1S/C14H9F3N2O3S/c1-23(21)12-6-11(19-13(20)10(12)7-18)8-3-2-4-9(5-8)22-14(15,16)17/h2-6H,1H3,(H,19,20)/t23-/m1/s1

InChIKey:

LDLFTWUQLJNHAW-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[S@@](=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N
ACDLabs 12.01	N#CC2=C(C=C(c1cccc(OC(F)(F)F)c1)NC2=O)S(=O)C
CACTVS 3.385	C[S](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
CACTVS 3.385	C[S@@](=O)C1=C(C#N)C(=O)NC(=C1)c2cccc(OC(F)(F)F)c2
OpenEye OEToolkits 1.7.6	CS(=O)C1=C(C(=O)NC(=C1)c2cccc(c2)OC(F)(F)F)C#N

Name:

4-[(R)-methylsulfinyl]-2-oxo-6-[3-(trifluoromethoxy)phenyl]-1,2-dihydropyridine-3-carbonitrile

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).