BioLiP

PDB

BioLiP

PDB CCD ID:

A1EKV

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl2 F3 N3 O

InChI:

InChI=1S/C18H16Cl2F3N3O/c1-9(12-6-3-10(19)7-13(12)20)8-26(11-4-5-11)18(27)14-15(16(21)22)24-25(2)17(14)23/h3,6-7,11,16H,1,4-5,8H2,2H3

InChIKey:

RLCQQUQJUHSLLN-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(C(F)F)c(c1F)C(=O)N(CC(=C)c2ccc(Cl)cc2Cl)C3CC3
OpenEye OEToolkits 2.0.7	Cn1c(c(c(n1)C(F)F)C(=O)N(CC(=C)c2ccc(cc2Cl)Cl)C3CC3)F

Name:

3-[bis(fluoranyl)methyl]-~{N}-cyclopropyl-~{N}-[2-(2,4-dichlorophenyl)prop-2-enyl]-5-fluoranyl-1-methyl-pyrazole-4-carboxamide

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).