BioLiP

PDB

BioLiP

PDB CCD ID:

A1AZD

Number of entries in BioLiP:

Chemical formula:

C29 H32 F N5 O5 S

InChI:

InChI=1S/C29H32FN5O5S/c1-29(2,3)40-28(37)32-11-12-38-13-14-39-23-7-5-4-6-19(23)25-26-20(10-15-41-26)27(35-34-25)33-22-9-8-18(16-21(22)30)17-24(31)36/h4-10,15-16H,11-14,17H2,1-3H3,(H2,31,36)(H,32,37)(H,33,35)

InChIKey:

NFCHONNVHGPRMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)(C)OC(=O)NCCOCCOc1ccccc1c1nnc(Nc2ccc(CC(N)=O)cc2F)c2ccsc12
CACTVS 3.385	CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c4ccsc24
OpenEye OEToolkits 2.0.7	CC(C)(C)OC(=O)NCCOCCOc1ccccc1c2c3c(ccs3)c(nn2)Nc4ccc(cc4F)CC(=O)N

Name:

tert-butyl [2-(2-{[(2P)-2-{4-[4-(2-amino-2-oxoethyl)-2-fluoroanilino]thieno[2,3-d]pyridazin-7-yl}phenyl]oxy}ethoxy)ethyl]carbamate

ChEMBL:

CHEMBL4452486

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).