BioLiP

PDB

BioLiP

PDB CCD ID:

YVF

Number of entries in BioLiP:

Chemical formula:

C20 H18 F3 N3 O3 S

InChI:

InChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1

InChIKey:

XCJKFSDARVULKK-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)NC(C)(c3cccs3)C(=O)OC
CACTVS 3.385	COC(=O)[C@@](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
OpenEye OEToolkits 2.0.7	Cc1cc(nn1c2cccc(c2)C(F)(F)F)C(=O)N[C@@](C)(c3cccs3)C(=O)OC
CACTVS 3.385	COC(=O)[C](C)(NC(=O)c1cc(C)n(n1)c2cccc(c2)C(F)(F)F)c3sccc3
ACDLabs 12.01	O=C(NC(C)(c1cccs1)C(=O)OC)c1cc(C)n(n1)c1cc(ccc1)C(F)(F)F

Name:

methyl (2R)-2-({(1M)-5-methyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carbonyl}amino)-2-(thiophen-2-yl)propanoate

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).