BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASF

Number of entries in BioLiP:

Chemical formula:

C6 H2 N8 O4 S

InChI:

InChI=1S/C6H2N8O4S/c15-14(16)5-1(10-17-12-5)3-7-4(9-8-3)2-6(19)13-18-11-2/h(H,13,19)(H,7,8,9)

InChIKey:

DTRNBHKJXJWUPL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1(c(non1)[N+](=O)[O-])c2[nH]nc(n2)c3c(non3)S
ACDLabs 12.01	Sc1nonc1c1n[NH]c(n1)c1nonc1[N+]([O-])=O
CACTVS 3.385	[O-][N+](=O)c1nonc1c2[nH]nc(n2)c3nonc3S

Name:

4-[5-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]-1,2,5-oxadiazol-3-yl]-1~{H}-1,2,4-triazol-3-yl]-1,2,5-oxadiazole-3-thiol

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).