BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWO

Number of entries in BioLiP:

Chemical formula:

C32 H27 F3 N6 O2

InChI:

InChI=1S/C32H27F3N6O2/c1-20-12-21(10-11-37-20)28-14-29(32(33,34)35)39-41(28)23-6-8-24(9-7-23)43-15-22-13-26(25-4-2-3-5-27(25)38-22)30(42)40-18-31(19-40)16-36-17-31/h2-14,36H,15-19H2,1H3

InChIKey:

IFBZQSRPXWNBLJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccn1)c2cc(nn2c3ccc(cc3)OCc4cc(c5ccccc5n4)C(=O)N6CC7(C6)CNC7)C(F)(F)F
CACTVS 3.385	Cc1cc(ccn1)c2cc(nn2c3ccc(OCc4cc(C(=O)N5CC6(CNC6)C5)c7ccccc7n4)cc3)C(F)(F)F

Name:

2,6-diazaspiro[3.3]heptan-2-yl-[2-[[4-[5-(2-methylpyridin-4-yl)-3-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]quinolin-4-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).