BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGQ

Number of entries in BioLiP:

Chemical formula:

C18 H16 F N3 O4 S

InChI:

InChI=1S/C18H16FN3O4S/c1-3-26-18(25)15-10(2)14-16(27-15)20-9-22(17(14)24)8-13(23)21-12-7-5-4-6-11(12)19/h4-7,9H,3,8H2,1-2H3,(H,21,23)

InChIKey:

DZNORLMIVACGBN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOC(=O)c1c(c2c(s1)N=CN(C2=O)CC(=O)Nc3ccccc3F)C
CACTVS 3.385	CCOC(=O)c1sc2N=CN(CC(=O)Nc3ccccc3F)C(=O)c2c1C

Name:

ethyl 3-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethyl]-5-methyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylate

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).