BioLiP

PDB

BioLiP

PDB CCD ID:

FJY

Number of entries in BioLiP:

Chemical formula:

C29 H29 F N4 O

InChI:

InChI=1S/C29H29FN4O/c1-19-27(20-5-4-10-31-17-20)32-25-15-21(30)6-8-23(25)28(19)34-18-29(2,3)24-9-7-22(16-26(24)34)33-11-13-35-14-12-33/h4-10,15-17H,11-14,18H2,1-3H3

InChIKey:

IGGNGGDYLDZKTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c(c2ccc(cc2nc1c3cccnc3)F)N4CC(c5c4cc(cc5)N6CCOCC6)(C)C
ACDLabs 12.01	Fc6ccc2c(nc(c1cccnc1)c(c2N5c4cc(N3CCOCC3)ccc4C(C)(C)C5)C)c6
CACTVS 3.370	Cc1c(nc2cc(F)ccc2c1N3CC(C)(C)c4ccc(cc34)N5CCOCC5)c6cccnc6

Name:

4-[3,3-dimethyl-6-(morpholin-4-yl)-2,3-dihydro-1H-indol-1-yl]-7-fluoro-3-methyl-2-(pyridin-3-yl)quinoline

ChEMBL:

CHEMBL2171920

ZINC:

ZINC000095552713

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).