BioLiP

PDB

BioLiP

PDB CCD ID:

B64

Number of entries in BioLiP:

Chemical formula:

C14 H11 N O5 S2

InChI:

InChI=1S/C14H11NO5S2/c1-20-14(19)13-8(15-11(16)4-5-12(17)18)7-10(22-13)9-3-2-6-21-9/h2-7H,1H3,(H,15,16)(H,17,18)/b5-4-

InChIKey:

GJODSFZNKNHKML-PLNGDYQASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)c1c(cc(s1)c2cccs2)NC(=O)C=CC(=O)O
ACDLabs 10.04	O=C(OC)c1sc(cc1NC(=O)/C=C\C(=O)O)c2sccc2
CACTVS 3.341	COC(=O)c1sc(cc1NC(=O)C=CC(O)=O)c2sccc2
CACTVS 3.341	COC(=O)c1sc(cc1NC(=O)\C=C/C(O)=O)c2sccc2

Name:

4-{[2-(methoxycarbonyl)-5-(2-thienyl)-3-thienyl]amino}-4-oxo-2-butenoic acid;
(2Z)-4-{[5-(methoxycarbonyl)-2,2'-bithiophen-4-yl]amino}-4-oxobut-2-enoic acid

ZINC:

ZINC000033382291

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).