BioLiP

PDB

BioLiP

PDB CCD ID:

43R

Number of entries in BioLiP:

Chemical formula:

C14 H16 N4 O2 S

InChI:

InChI=1S/C14H16N4O2S/c1-9(19)16-14-17-12-3-4-18(8-13(12)21-14)10-5-11(20-2)7-15-6-10/h5-7H,3-4,8H2,1-2H3,(H,16,17,19)

InChIKey:

BJLFVHWVPYZOBS-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1nc3c(s1)CN(c2cc(OC)cnc2)CC3)C
OpenEye OEToolkits 1.9.2	CC(=O)Nc1nc2c(s1)CN(CC2)c3cc(cnc3)OC
CACTVS 3.385	COc1cncc(c1)N2CCc3nc(NC(C)=O)sc3C2

Name:

N-[5-(5-methoxypyridin-3-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]acetamide

ChEMBL:

CHEMBL3586666

ZINC:

ZINC000143483738

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).