BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYH

Number of entries in BioLiP:

Chemical formula:

C28 H23 F N6 O3

InChI:

InChI=1S/C28H23FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9-14,16H,1,3-4,7-8,15H2,(H,31,36,37)

InChIKey:

OBZQVDMFDYOKTH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc2CN(C=Cn3cc(c(c1)c23)C4=C(C(=O)NC4=O)c5cnc6ccccn56)C(=O)N7CCCCC7
OpenEye OEToolkits 2.0.7	c1ccn2c(c1)ncc2C3=C(C(=O)NC3=O)c4cn5c6c4cc(cc6CN(C=C5)C(=O)N7CCCCC7)F

Name:

3-(6-fluoranyl-10-piperidin-1-ylcarbonyl-1,10-diazatricyclo[6.4.1.0^{4,13}]trideca-2,4,6,8(13),11-pentaen-3-yl)-4-imidazo[1,2-a]pyridin-3-yl-pyrrole-2,5-dione

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).