BioLiP

PDB

BioLiP

PDB CCD ID:

A1LU0

Number of entries in BioLiP:

Chemical formula:

C13 H8 N2 O3 S

InChI:

InChI=1S/C13H8N2O3S/c1-2-8-4-3-5-9(6-8)14-13-15-12(18)10(19-13)7-11(16)17/h1,3-7H,(H,16,17)(H,14,15,18)

InChIKey:

GQXBNBYNTFWKFU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C#Cc1cccc(c1)/N=C\2/NC(=O)C(=CC(=O)O)S2
CACTVS 3.385	OC(=O)C=C1SC(NC1=O)=Nc2cccc(c2)C#C
OpenEye OEToolkits 2.0.7	C#Cc1cccc(c1)N=C2NC(=O)C(=CC(=O)O)S2
CACTVS 3.385	OC(=O)\C=C1/SC(NC1=O)=Nc2cccc(c2)C#C

Name:

2-[(2~{Z})-2-(3-ethynylphenyl)imino-4-oxidanylidene-1,3-thiazolidin-5-ylidene]ethanoic acid

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).