BioLiP

PDB

BioLiP

PDB CCD ID:

A0C

Number of entries in BioLiP:

Chemical formula:

C11 H12 N4 O2 S

InChI:

InChI=1S/C11H12N4O2S/c1-6-3-7(2)14-11(13-6)18-5-8-4-9(10(12)16)15-17-8/h3-4H,5H2,1-2H3,(H2,12,16)

InChIKey:

LDIXARLLVUNHKY-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N
CACTVS 3.385	Cc1cc(C)nc(SCc2onc(c2)C(N)=O)n1
OpenEye OEToolkits 1.7.6	Cc1cc(nc(n1)SCc2cc(no2)C(=O)N)C

Name:

5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide

ZINC:

ZINC000263620691

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).