BioLiP

PDB

BioLiP

PDB CCD ID:

A1EOJ

Number of entries in BioLiP:

Chemical formula:

C27 H31 N7 O3

InChI:

InChI=1S/C27H31N7O3/c1-31-8-6-22(7-9-31)33-18-21(16-29-33)23-15-25-28-17-24-19-4-3-5-20(14-19)27(35)32(2)10-11-36-12-13-37-26(23)30-34(24)25/h3-5,14-18,22H,6-13H2,1-2H3

InChIKey:

ZAIKDCANYQKQAE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)n2cc(cn2)c3cc4ncc-5n4nc3OCCOCCN(C(=O)c6cccc5c6)C
CACTVS 3.385	CN1CCC(CC1)n2cc(cn2)C3=Cc4ncc5n4N=C3OCCOCCN(C)C(=O)c6cccc5c6

Name:

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