BioLiP

PDB

BioLiP

PDB CCD ID:

A1IV8

Number of entries in BioLiP:

Chemical formula:

C21 H20 Cl F N2 O3

InChI:

InChI=1S/C21H20ClFN2O3/c1-21(2,20(27)24-14-8-6-7-13(22)11-14)25-12-17(28-3)18(19(25)26)15-9-4-5-10-16(15)23/h4-11H,12H2,1-3H3,(H,24,27)

InChIKey:

NSSJIPGWTMBBIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C(=O)Nc1cccc(c1)Cl)N2CC(=C(C2=O)c3ccccc3F)OC
CACTVS 3.385	COC1=C(C(=O)N(C1)C(C)(C)C(=O)Nc2cccc(Cl)c2)c3ccccc3F

Name:

~{N}-(3-chlorophenyl)-2-[4-(2-fluorophenyl)-3-methoxy-5-oxidanylidene-2~{H}-pyrrol-1-yl]-2-methyl-propanamide

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).