BioLiP

PDB

BioLiP

PDB CCD ID:

IYA

Number of entries in BioLiP:

Chemical formula:

C23 H20 F N3 O3 S

InChI:

InChI=1S/C23H20FN3O3S/c1-15(28)27-18-4-2-5-19(12-18)29-10-3-11-30-22-21-20(13-31-23(21)26-14-25-22)16-6-8-17(24)9-7-16/h2,4-9,12-14H,3,10-11H2,1H3,(H,27,28)

InChIKey:

XDPJVACQLSQIPI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)Nc1cccc(c1)OCCCOc2c3c(csc3ncn2)c4ccc(cc4)F
CACTVS 3.385	CC(=O)Nc1cccc(OCCCOc2ncnc3scc(c4ccc(F)cc4)c23)c1
ACDLabs 12.01	CC(=O)Nc1cccc(c1)OCCCOc1ncnc2scc(c12)c1ccc(F)cc1

Name:

N-[3-(3-{[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy}propoxy)phenyl]acetamide

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).