BioLiP

PDB

BioLiP

PDB CCD ID:

A1ETB

Number of entries in BioLiP:

Chemical formula:

C26 H26 F N7 O

InChI:

InChI=1S/C26H26FN7O/c1-16-19-4-2-3-5-20(19)30-25(29-16)33-12-17(13-33)22-23(34-14-18(27)6-7-21(34)31-22)24(35)32-11-10-28-26(15-32)8-9-26/h2-7,14,17,28H,8-13,15H2,1H3

InChIKey:

HVMCCFZKHPZGHQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(nc2ccccc12)N3CC(C3)c4nc5ccc(F)cn5c4C(=O)N6CCNC7(CC7)C6
OpenEye OEToolkits 2.0.7	Cc1c2ccccc2nc(n1)N3CC(C3)c4c(n5cc(ccc5n4)F)C(=O)N6CCNC7(C6)CC7

Name:

4,7-diazaspiro[2.5]octan-7-yl-[6-fluoranyl-2-[1-(4-methylquinazolin-2-yl)azetidin-3-yl]imidazo[1,2-a]pyridin-3-yl]methanone

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).