BioLiP

PDB

BioLiP

PDB CCD ID:

A6X

Number of entries in BioLiP:

Chemical formula:

C34 H31 F3 N8 O3

InChI:

InChI=1S/C34H31F3N8O3/c1-21-19-44(20-41-21)27-15-24(34(35,36)37)14-25(16-27)42-33(47)29-17-28-13-23(22(29)2)5-6-26-18-40-31-8-7-30(43-45(26)31)38-11-9-32(46)39-10-3-4-12-48-28/h7-8,13-20H,3-4,9-12H2,1-2H3,(H,38,43)(H,39,46)(H,42,47)

InChIKey:

YVDCINMNXNRYMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C#Cc5cnc6n5nc(cc6)NCCC(=O)NCCCCO4)C(F)(F)F
CACTVS 3.385	Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCNC(=O)CCNC5=Nn6c(C=C5)ncc6C#Cc(c4)c3C)cc(c2)C(F)(F)F

Name:

4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-11-oxo-5-oxa-10,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide

ChEMBL:

CHEMBL5439833

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).