BioLiP

PDB

BioLiP

PDB CCD ID:

E9B

Number of entries in BioLiP:

Chemical formula:

C15 H9 N3 O4 S2

InChI:

InChI=1S/C15H9N3O4S2/c19-14(11-7-9-13(23-11)18(20)21)24-15-17-16-12(22-15)8-6-10-4-2-1-3-5-10/h1-9H/b8-6+

InChIKey:

QDBPRPJMSSSIEX-SOFGYWHQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(C=Cc3ccccc3)nn2
CACTVS 3.385	[O-][N+](=O)c1sc(cc1)C(=O)Sc2oc(\C=C\c3ccccc3)nn2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C=Cc2nnc(o2)SC(=O)c3ccc(s3)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7	c1ccc(cc1)/C=C/c2nnc(o2)SC(=O)c3ccc(s3)[N+](=O)[O-]

Name:

S-[5-[(E)-2-phenylethenyl]-1,3,4-oxadiazol-2-yl] 5-nitrothiophene-2-carbothioate

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).