BioLiP

PDB

BioLiP

PDB CCD ID:

A1D7A

Number of entries in BioLiP:

Chemical formula:

C15 H11 Cl N4 O2 S

InChI:

InChI=1S/C15H11ClN4O2S/c1-22-8-2-3-11-10(6-8)17-12(21)7-20(11)14-13-9(4-5-23-13)18-15(16)19-14/h2-6H,7H2,1H3,(H,17,21)

InChIKey:

IMWRGLVTHDEING-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)Cl

Name:

4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

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).