BioLiP

PDB

BioLiP

PDB CCD ID:

A1L31

Number of entries in BioLiP:

Chemical formula:

C25 H24 F N7 O2 S

InChI:

InChI=1S/C25H24FN7O2S/c1-31(2)25(35)23-22(30-20-8-7-15(26)13-33(20)23)14-11-32(12-14)21-9-17(24(34)28-10-19(27)36)16-5-3-4-6-18(16)29-21/h3-9,13-14H,10-12H2,1-2H3,(H2,27,36)(H,28,34)

InChIKey:

ZCOFOZHMMNQONH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN(C)C(=O)c1c(nc2n1cc(cc2)F)C3CN(C3)c4cc(c5ccccc5n4)C(=O)NCC(=S)N
CACTVS 3.385	CN(C)C(=O)c1n2cc(F)ccc2nc1C3CN(C3)c4cc(C(=O)NCC(N)=S)c5ccccc5n4

Name:

~{N}-(2-azanyl-2-sulfanylidene-ethyl)-2-[3-[3-(dimethylcarbamoyl)-6-fluoranyl-imidazo[1,2-a]pyridin-2-yl]azetidin-1-yl]quinoline-4-carboxamide

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).