BioLiP

PDB

BioLiP

PDB CCD ID:

RLA

Number of entries in BioLiP:

Chemical formula:

C17 H18 F3 N O2

InChI:

InChI=1S/C17H18F3NO2/c1-4-23-16(22)15-10(2)14(11(3)21-15)9-12-5-7-13(8-6-12)17(18,19)20/h5-8,21H,4,9H2,1-3H3

InChIKey:

PWRCYLHLZGCFQH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOC(=O)c1[nH]c(C)c(Cc2ccc(cc2)C(F)(F)F)c1C
ACDLabs 12.01	c1(ccc(cc1)Cc2c(nc(C(OCC)=O)c2C)C)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCOC(=O)c1c(c(c([nH]1)C)Cc2ccc(cc2)C(F)(F)F)C

Name:

ethyl 3,5-dimethyl-4-{[4-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxylate

ChEMBL:

CHEMBL4642145

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).