BioLiP

PDB

BioLiP

PDB CCD ID:

22Q

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O2 S

InChI:

InChI=1S/C9H12N2O2S/c1-5(2)3-6-8(12)11-9(13)7(4-14)10-6/h4-5,14H,3H2,1-2H3,(H,11,12,13)/b7-4-

InChIKey:

LANOUHHLDBRRIB-DAXSKMNVSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 1.7.6	CC(C)CC1=NC(=CS)C(=O)NC1=O
OpenEye OEToolkits 1.7.6	CC(C)CC1=N/C(=C\S)/C(=O)NC1=O
CACTVS 3.385	CC(C)CC1=N\C(=C/S)C(=O)NC1=O
ACDLabs 12.01	O=C1C(=N/C(C(=O)N1)=C\S)CC(C)C

Name:

(3Z)-5-(2-methylpropyl)-3-(sulfanylmethylidene)pyrazine-2,6(1H,3H)-dione

ZINC:

ZINC000263620685

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).