BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKU

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 F3 N2 O

InChI:

InChI=1S/C17H13Cl2F3N2O/c18-9-3-4-10(13(19)8-9)11-5-6-14(11)24-16(25)12-2-1-7-23-15(12)17(20,21)22/h1-4,7-8,11,14H,5-6H2,(H,24,25)/t11-,14-/m0/s1

InChIKey:

GBFKIHJZPMECCF-FZMZJTMJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ncccc1C(=O)N[C@H]2CC[C@H]2c3ccc(Cl)cc3Cl
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)NC2CCC2c3ccc(cc3Cl)Cl
OpenEye OEToolkits 2.0.7	c1cc(c(nc1)C(F)(F)F)C(=O)N[C@H]2CC[C@H]2c3ccc(cc3Cl)Cl
CACTVS 3.385	FC(F)(F)c1ncccc1C(=O)N[CH]2CC[CH]2c3ccc(Cl)cc3Cl

Name:

~{N}-[(1~{S},2~{S})-2-(2,4-dichlorophenyl)cyclobutyl]-2-(trifluoromethyl)pyridine-3-carboxamide;
Cyclobutrifluram, (S)-

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).