BioLiP

PDB

BioLiP

PDB CCD ID:

A1BM8

Number of entries in BioLiP:

Chemical formula:

C21 H18 F N5 O5 S

InChI:

InChI=1S/C21H18FN5O5S/c1-12(28)25-6-8-26(9-7-25)18-5-4-16(27(31)32)19(23-18)13-2-3-15(22)14(10-13)11-17-20(29)24-21(30)33-17/h2-5,10-11H,6-9H2,1H3,(H,24,29,30)/b17-11+

InChIKey:

WZGVKWZJGXGNDP-GZTJUZNOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(c(c3)C=C4C(=O)NC(=O)S4)F)N(=O)=O
OpenEye OEToolkits 3.1.0.0	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(c(c3)/C=C/4\C(=O)NC(=O)S4)F)N(=O)=O
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(F)c(C=C4SC(=O)NC4=O)c3)[N](=O)=O
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc(c(n2)c3ccc(F)c(\C=C/4SC(=O)NC/4=O)c3)[N](=O)=O
ACDLabs 14.52	O=C1NC(=O)S\C1=C\c1cc(ccc1F)c1nc(ccc1N(=O)=O)N1CCN(CC1)C(C)=O

Name:

(5E)-5-({(5P)-5-[6-(4-acetylpiperazin-1-yl)-3-nitropyridin-2-yl]-2-fluorophenyl}methylidene)-1,3-thiazolidine-2,4-dione

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).