BioLiP

PDB

BioLiP

PDB CCD ID:

A1ATF

Number of entries in BioLiP:

Chemical formula:

C23 H21 F N4 O3 S

InChI:

InChI=1S/C23H21FN4O3S/c1-30-9-10-31-19-5-3-2-4-15(19)21-22-16(8-11-32-22)23(28-27-21)26-18-7-6-14(12-17(18)24)13-20(25)29/h2-8,11-12H,9-10,13H2,1H3,(H2,25,29)(H,26,28)

InChIKey:

GWLCNGUGZNFYHI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24
ACDLabs 12.01	NC(=O)Cc1ccc(Nc2nnc(c3sccc32)c2ccccc2OCCOC)c(F)c1
OpenEye OEToolkits 2.0.7	COCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N

Name:

2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide

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).