BioLiP

PDB

BioLiP

PDB CCD ID:

LIT

Number of entries in BioLiP:

Chemical formula:

C8 H5 N3 O6 S

InChI:

InChI=1S/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

InChIKey:

ITBNJCVIFHSKRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(oc1c2nnc(o2)SCC(=O)O)[N+](=O)[O-]
CACTVS 3.341	OC(=O)CSc1oc(nn1)c2oc(cc2)[N+]([O-])=O
ACDLabs 10.04	O=C(O)CSc1nnc(o1)c2oc([N+]([O-])=O)cc2

Name:

{[5-(5-NITRO-2-FURYL)-1,3,4-OXADIAZOL-2-YL]THIO}ACETIC ACID

DrugBank:

DB08098

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).