BioLiP

PDB

BioLiP

PDB CCD ID:

4FJ

Number of entries in BioLiP:

Chemical formula:

C30 H30 F N5 O2

InChI:

InChI=1S/C30H30FN5O2/c1-20-27(24-4-2-3-9-32-24)34-25-16-21(31)5-6-23(25)28(20)36-19-30(7-12-37-13-8-30)29-26(36)17-22(18-33-29)35-10-14-38-15-11-35/h2-6,9,16-18H,7-8,10-15,19H2,1H3

InChIKey:

JZYCUVQYCHLFBL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc7ccc2c(nc(c1ncccc1)c(c2N5c3cc(cnc3C4(CCOCC4)C5)N6CCOCC6)C)c7
OpenEye OEToolkits 1.7.6	Cc1c(c2ccc(cc2nc1c3ccccn3)F)N4CC5(CCOCC5)c6c4cc(cn6)N7CCOCC7
CACTVS 3.370	Cc1c(nc2cc(F)ccc2c1N3CC4(CCOCC4)c5ncc(cc35)N6CCOCC6)c7ccccn7

Name:

1'-[7-fluoro-3-methyl-2-(pyridin-2-yl)quinolin-4-yl]-6'-(morpholin-4-yl)-1',2,2',3,5,6-hexahydrospiro[pyran-4,3'-pyrrolo[3,2-b]pyridine]

ChEMBL:

CHEMBL2171931

ZINC:

ZINC000095554516

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).