BioLiP

PDB

BioLiP

PDB CCD ID:

HM7

Number of entries in BioLiP:

Chemical formula:

C8 H10 N2 O3 S2

InChI:

InChI=1S/C8H10N2O3S2/c1-15-3-2-4-6(11)10-7(12)5(9-4)8(13)14/h13-14H,2-3H2,1H3,(H,10,11,12)/b8-5-

InChIKey:

NCFKEOIXWQTKQL-YVMONPNESA-N

SMILES:

Software	SMILES
CACTVS 3.370 OpenEye OEToolkits 1.7.0	CSCCC1=NC(=C(O)S)C(=O)N=C1O
ACDLabs 12.01	O=C1N=C(O)C(=N\C1=C(/S)O)CCSC
OpenEye OEToolkits 1.7.0	CSCCC1=N/C(=C(/O)\S)/C(=O)N=C1O
CACTVS 3.370	CSCCC1=N\C(=C(O)/S)C(=O)N=C1O

Name:

3-methylthioethane-pyrazinedione

ZINC:

ZINC000103544865

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).