BioLiP

PDB

BioLiP

PDB CCD ID:

9OE

Number of entries in BioLiP:

Chemical formula:

C11 H10 N2 O3 S

InChI:

InChI=1S/C11H10N2O3S/c1-16-8-4-6(2-3-7(8)14)5-9-10(12)13-11(15)17-9/h2-5,14H,1H3,(H2,12,13,15)/b9-5-

InChIKey:

QXUJSIBXSHADES-UITAMQMPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1O)C=C2SC(=O)N=C2N
OpenEye OEToolkits 2.0.6	COc1cc(ccc1O)C=C2C(=NC(=O)S2)N
CACTVS 3.385	COc1cc(ccc1O)/C=C/2SC(=O)N=C/2N
OpenEye OEToolkits 2.0.6	COc1cc(ccc1O)/C=C\2/C(=NC(=O)S2)N

Name:

(5~{Z})-4-azanyl-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazol-2-one

ChEMBL:

CHEMBL4282851

ZINC:

ZINC000016754450

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).