BioLiP

PDB

BioLiP

PDB CCD ID:

A1EOH

Number of entries in BioLiP:

Chemical formula:

C21 H21 N7 O3

InChI:

InChI=1S/C21H21N7O3/c1-26-3-4-30-5-6-31-20-17(16-11-24-27(2)13-16)8-19-23-12-18(28(19)25-20)14-7-15(21(26)29)10-22-9-14/h7-13H,3-6H2,1-2H3

InChIKey:

BDJJYDPCXTYVGV-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1cc(cn1)c2cc3ncc-4n3nc2OCCOCCN(C(=O)c5cc4cnc5)C
CACTVS 3.385	CN1CCOCCOc2nn3c(cc2c4cnn(C)c4)ncc3c5cncc(c5)C1=O

Name:

(E)-4-methyl-17-(1-methyl-1H-pyrazol-4-yl)-7,10-dioxa-4-aza-1(3,6)-imidazo[1,2-b]pyridazina-2(3,5)-pyridinacyclodecaphan-3-one

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).