BioLiP

PDB

BioLiP

PDB CCD ID:

6IL

Number of entries in BioLiP:

Chemical formula:

C23 H20 F N5 O S2

InChI:

InChI=1S/C23H20FN5OS2/c24-16-8-20-18(27-11-31-20)9-17(16)29-21-15-7-19(32-23(15)26-10-25-21)12-3-5-14(6-4-12)28-22(30)13-1-2-13/h3,7-11,13-14H,1-2,4-6H2,(H,28,30)(H,25,26,29)/t14-/m0/s1

InChIKey:

HBUARMMKBQMRBE-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c2c(ncnc2sc1C3=CC[C@@H](CC3)NC(=O)C4CC4)Nc5cc6c(cc5F)scn6
OpenEye OEToolkits 2.0.7	c1c2c(ncnc2sc1C3=CCC(CC3)NC(=O)C4CC4)Nc5cc6c(cc5F)scn6
CACTVS 3.385	Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[C@@H](CC5)NC(=O)C6CC6
CACTVS 3.385	Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[CH](CC5)NC(=O)C6CC6

Name:

~{N}-[(1~{R})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide

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).