BioLiP

PDB

BioLiP

PDB CCD ID:

ND0

Number of entries in BioLiP:

Chemical formula:

C22 H14 F3 N3 O2 S

InChI:

InChI=1S/C22H14F3N3O2S/c23-22(24,25)17-4-2-1-3-16(17)20(29)14-9-18(27-10-14)21(30)28-15-7-5-13(6-8-15)19-11-26-12-31-19/h1-12,27H,(H,28,30)

InChIKey:

HLKQNAGWYQKBSH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)c2cc([nH]c2)C(=O)Nc3ccc(cc3)c4cncs4)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccccc1C(=O)c2c[nH]c(c2)C(=O)Nc3ccc(cc3)c4scnc4

Name:

N-[4-(1,3-thiazol-5-yl)phenyl]-4-[2-(trifluoromethyl)phenyl]carbonyl-1H-pyrrole-2-carboxamide;
YL-5092

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).