BioLiP

PDB

BioLiP

PDB CCD ID:

A1IYX

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O4 S

InChI:

InChI=1S/C18H16N2O4S/c1-23-13-6-4-12(5-7-13)19-18-20-17(22)16(25-18)10-11-3-8-15(24-2)14(21)9-11/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-

InChIKey:

LPLGARBWOKZZFE-YBEGLDIGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)O)OC)S2
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)/N=C\2/NC(=O)/C(=C/c3ccc(c(c3)O)OC)/S2
CACTVS 3.385	COc1ccc(cc1)N=C2NC(=O)C(S2)=Cc3ccc(OC)c(O)c3
CACTVS 3.385	COc1ccc(cc1)N=C2NC(=O)/C(S2)=C/c3ccc(OC)c(O)c3

Name:

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

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).